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| Vol 1, No 1 (2010): March 2010 |
Theoretical and experimental studies on N-(6-methylpyridin-2-yl-carbamothioyl)biphenyl-4-carboxamide |
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Tuncay Yesilkaynak, Gun Binzet, Fatih Mehmet Emen, Ulrich Flörke, Nevzat Külcü, Hakan Arslan |
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| Vol 4, No 3 (2013): September 2013 |
Complexation of manganese(II), cobalt(II), nickel(II) and copper(II) by a ligand derived from 1,2,4-triazole: Potentiometric studies and Density Functional Theory calculations |
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Ouassini Benali Baitich, Nawel Lechani, Maamar Hamdi, Fahima Aklil, Samia Khabouche, Djaffar Kheffache, Sofiane Moussi, Ourida Ouamerali |
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| Vol 2, No 1 (2011): March 2011 |
Structural and electronic effects of the C2’ substituent in 1,4–benzodiazepines |
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Lígia Rebelo Gomes, Luís Manuel Neves Belchior Faia Santos, José Beleza, John Nicolson Low |
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| Vol 12, No 1 (2021): March 2021 |
Synthesis and detailed characterization of a newly synthesized chalcone, 3-(2,5-dimethoxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one |
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Madhu Kumar Dogganal Jayappa, Prabhuswamy Akhileshwari, Mandayam Anandalwar Sridhar, Lohith Tumakuru Nagarajappa, Shivegowda Nagaraju, Subrayachar Raghavendra, Manasa Dogganal Jayappa |
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| Vol 14, No 1 (2023): March 2023 |
A corrected benzene nitration three-step mechanism derived by DFT calculation and MO theory |
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Hongchang Shi |
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| Vol 12, No 4 (2021): December 2021 |
X-ray diffraction and Density Functional Theory based structural analyses of 2-phenyl-4-(prop-2-yn-1-yl)-1,2,4-triazolone |
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Shilpa Mallappa Somagond, Ahmedraza Mavazzan, Suresh Fakkirappa Madar, Madivalagouda Sannaikar, Shankar Madan Kumar, Sanjeev Ramchandra Inamdar, Aravind Raviraj Nesaragi, Jagadeesh Prasad Dasappa, Ravindra Ramappa Kamble |
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| Vol 12, No 2 (2021): June 2021 |
Synthesis, crystal structure with free radical scavenging activity and theoretical studies of Schiff bases derived from 1-naphthylamine, 2,6-diisopropylaniline, and substituted benzaldehyde |
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Segun Daniel Oladipo, Tunde Lewis Yusuf, Sizwe Joshua Zamisa, Gideon Femi Tolufashe, Kolawole Ayodapo Olofinsan, Zikhona Tywabi-Ngeva, Nonhlangabezo Mabuba |
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| Vol 1, No 1 (2010): March 2010 |
Ab initio and density functional theory studies on vibrational spectra of 3-{[(4-methoxyphenyl)methylene]amino}-2-phenylquinazolin-4(3H)-one |
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Chacko Yohannan Panicker, Hema Tresa Varghese, Kalappat Raman Ambujakshan, Samuel Mathew, Subarna Ganguli, Ashis Kumar Nanda, Christian Van Alsenoy, Sheena Mary Yohannan |
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| Vol 8, No 1 (2017): March 2017 |
Density functional computational and X-ray studies on pharmaceutical compound 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}-1H-indole |
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Zarife Sibel Şahin, Mine Yarım, Meriç Köksal |
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| Vol 9, No 1 (2018): March 2018 |
Synthesis and DFT study of novel pyrazole, thiophene, 1,3-thiazole and 1,3,4-thiadiazole derivatives |
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Asmaa Mahmoud Fahim, Ahmad Mahmoud Farag, Mohamed Rabie Shaaban, Eman Ali Ragab |
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| Vol 12, No 3 (2021): September 2021 |
Synthesis, crystal structure elucidation, Hirshfeld surface analysis, 3D energy frameworks and DFT studies of 2-(4-fluorophenoxy) acetic acid |
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Akhileshwari Prabhuswamy, Yasser Hussein Eissa Mohammed, Fares Hezam Al-Ostoot, Geetha Doddanahalli Venkatesh, Sridhar Mandayam Anandalwar, Shaukath Ara Khanum, Lokanath Neratur Krishnappagowda |
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| Vol 13, No 4 (2022): December 2022 |
A density functional study of the coronene-pyrrole system in relation to its possible application as NO2 and NH3 sensors |
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Cinthya Susana Olmedo-Martinez, Jesus Moises Hernandez-Duarte, Roberto Mejia-Olvera, Sandy Maria Pacheco-Ortin, Esther Agacino-Valdes |
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| Vol 9, No 4 (2018): December 2018 |
Theoretical calculation of the exchange coupling constant in some polymeric nickel(II) complexes using range-separated functionals |
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Mohamed Abdalla Makhyoun, Raghdaa Adel Massoud |
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| Vol 14, No 1 (2023): March 2023 |
Synthesis, crystal structure, DFT and Hirshfeld surface analysis of 4-fluoro-N-(1,3-dioxoisoindolin-2-yl)benzamide |
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Ramakrishnan Elancheran, Balakrishnan Karthikeyan, Subramanian Srinivasan, Kuppusamy Krishnasamy, Senthamaraikannan Kabilan |
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| Vol 5, No 2 (2014): June 2014 |
Ab initio calculations of 13C NMR chemical shielding in some N4O2, N4S2 and N6 Schiff base ligands containing piperazine moiety |
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Majid Rezaeivala, Sam Daftari |
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| Vol 12, No 4 (2021): December 2021 |
Crystal structure, Hirshfeld surface, and DFT studies of 4-((pyrrolidin-1-ylsulfonyl)methyl)aniline |
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Soundararajan Krishnan, Thanigaimani Kaliyaperumal, Ramalingam Marimuthu, Sethuraman Velusamy |
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| Vol 10, No 2 (2019): June 2019 |
Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride |
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Sebile Işık Büyükekşi, Namık Özdemir, Abdurrahman Şengül |
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| Vol 14, No 1 (2023): March 2023 |
A hydroxypropiophenone-based fluorescent probe for the selective determination of Al(III) ions in aqueous ethanol |
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Chandni Singh, Divya Pratap Singh, Sunil Kumar Singh, Romi Dwivedi, Ashish Kumar Singh, Vinod Prasad Singh |
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| Vol 12, No 4 (2021): December 2021 |
Crystal structure, Hirshfeld surface analysis, and DFT studies of N-(2-chlorophenylcarbamothioyl)cyclohexanecarboxamide |
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Cemal Koray Ozer, Ummuhan Solmaz, Hakan Arslan |
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| Vol 1, No 3 (2010): September 2010 |
FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea |
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Chacko Yohannan Panicker, Hema Tresa Varghese, Abraham George, Puthenveettil Kandathil Varkey Thomas |
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| Vol 13, No 1 (2022): March 2022 |
Synthesis, crystal structure, Hirshfeld surface analysis, and DFT studies on (2,2’-bipyridine)chlorobis(N,N-bis(thiophen-2-ylmethyl)dithiocarbamato-S,S’)zinc(II) complex |
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Soundararajan Eswari, Subbiah Thirumaran |
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| Vol 12, No 3 (2021): September 2021 |
Nitroisatin dithiocarbazate: Synthesis, structural characterization, DFT, and docking studies |
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Pedro Henrique do Nascimento Pereira, Jackelinne Camargo Lima, Victor Marcelo Deflon, Geoffroy Roger Pointer Malpass, Ronaldo Junio de Oliveira, Pedro Ivo da Silva Maia |
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| Vol 11, No 4 (2020): December 2020 |
Imino-pyridyl and PPh3 mixed ligand complexes of Cu(I)X (X: I, Br, and Cl): Synthesis, structure, DFT and Hirshfeld surface studies |
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Jahangir Mondal, Amit Kumar Manna, Goutam Kumar Patra |
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| Vol 12, No 1 (2021): March 2021 |
Halide bridged organophosphorus complexes of HgX2 (X: I, Br and Cl): Synthesis, structure and theoretical studies |
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Jahangir Mondal, Amit Kumar Manna, Goutam Kumar Patra |
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| Vol 10, No 2 (2019): June 2019 |
Electronic structure and dosage correlation of 1,4-benzodiazepines |
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Raghdaa Adel Massoud, Mohamed Abdalla Makhyoun |
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| Vol 12, No 3 (2021): September 2021 |
Synthesis, crystal structure, and theoretical studies of a macrocyclic silver(I) complex of imino-pyridyl Schiff base ligand |
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Jahangir Mondal, Meman Sahu, Bhaskar Sharma, Rakesh Ganguly, Shubhamoy Chowdhury, Goutam Kumar Patra |
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| Vol 2, No 2 (2011): June 2011 |
Geometrical, electronic structure, nonlinear optical and spectroscopic investigations of 4-(phenylthio)phthalonitrile dye sensitizer for solar cells using quantum chemical calculations |
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Ponnusamy Munusamy Anbarasan, Palanivel Senthil Kumar, Kolandan Vasudevan, Raji Govindan, Annamalai Prakasam, Munusamy Geetha |
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| Vol 12, No 4 (2021): December 2021 |
Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of N,N'-bis(3-quinolyl-methylene)diphenylethanedione dihydrazone |
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Goutam Kumar Patra, Amit Kumar Manna, Dinesh De |
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| Vol 13, No 1 (2022): March 2022 |
Solvatochromism and ZINDO-IEFPCM solvation study on NHS ester activated AF514 and AF532 dyes: Evaluation of the dipole moments |
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Mallikarjun Kalagouda Patil, Mare Goudar Kotresh, Tarimakki Shankar Tilakraj, Sanjeev Ramchandra Inamdar |
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| Vol 4, No 1 (2013): March 2013 |
Synthesis and electronic properties of alkyl- and alkyloxy-curcuminoids |
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Tahseen Abed Al Qader Alsalim, Bahjat Ali Saeed, Rita Sabah Elias, Hanna Sabeeh Abbo, Salam Jaber Titinchi |
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| Vol 9, No 4 (2018): December 2018 |
TD-DFT calculations, electronic structure, natural bond orbital analysis, nonlinear optical properties electronic absorption spectra and antimicrobial activity application of new bis-spiropipridinon/pyrazole derivatives |
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Shimaa Abdel Halim |
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| Vol 1, No 2 (2010): June 2010 |
Evaluation of global hardness of atoms based on the commonality in the basic philosophy of the origin and the operational significance of the electronegativity and the hardness. Part I. The Gordy’s scale of electronegativity and the G.H. |
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Nazmul Islam, Dulal C. Ghosh |
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| Vol 9, No 3 (2018): September 2018 |
Application of Hammett equation to intramolecular hydrogen bond strength in para-substituted phenyl ring of trifluorobenzoylacetone and 1-aryl-1,3-diketone malonates |
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Vahidreza Darugar, Mohammad Vakili, Sayyed Faramarz Tayyari, Fadhil Suleiman Kamounah, Raheleh Afzali |
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| Vol 11, No 4 (2020): December 2020 |
Mechanistic insight into propane dehydrogenation into propylene over chromium (III) oxide by cluster approach and Density Functional Theory calculations |
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Toyese Oyegoke, Fadimatu Nyako Dabai, Adamu Uzairu, Baba El-Yakubu Jibril |
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| Vol 11, No 4 (2020): December 2020 |
Synthesis, X-ray structure, and DFT analysis of a binary complex of 3,3'-[(3-benzimidazolyl)methylene]bis(4-hydroxy-2H-1-benzopyran-2-one): 5-Methyl-1,3-thiazol-2(3H)-imine |
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Gopal Sharma, Anshul Uppal, Sumati Anthal, Madhukar Baburao Deshmukh, Priyanka Pandharinath Mohire, Tanaji Ramchandra Bhosale, Chellappanpillai Sudarsanakumar, Rajni Kant |
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| Vol 1, No 3 (2010): September 2010 |
On the Structure of Liquid Methyl Salicylate: the Role of Intramolecular Hydrogen Bonding |
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Santiago Aparicio, Rafael Alcalde |
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| Vol 10, No 4 (2019): December 2019 |
Vibrational spectroscopic and Hirshfeld surface analysis of N,N'-(azanediylbis(2,1-phenylene))bis(2-chloropropanamide) |
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Aysegul Suzan Polat, Ilkay Gumus, Hakan Arslan |
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| Vol 10, No 3 (2019): September 2019 |
Synthesis, characterization and crystal structure of a novel tetranuclear Co(II) cubane cluster |
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Hong Chen, Jianchun Wu, Mingguo Liu |
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| Vol 13, No 4 (2022): December 2022 |
The crystal magnification, characterization, X-ray single crystal structure, thermal behavior, and computational studies of the 2,4,6-trimethylpyridinium picrate |
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Nahide Burcu Arslan, Fatma Aydin |
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| Vol 12, No 2 (2021): June 2021 |
Synthesis, spectral, crystallographic, and computational investigation of a novel molecular hybrid 3-(1-((benzoyloxy)imino)ethyl)-2H-chromen-2-ones |
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Kannan Gokula Krishnan, Venugopal Thanikachalam |
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| Vol 13, No 4 (2022): December 2022 |
Crystal structure, in silico molecular docking, DFT analysis and ADMET studies of N-(2-methoxy-benzyl)-acetamide |
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Suganya Murugan, Prasanth Gunasekaran, Jayasudha Nehru, Anaglit Catherine Paul, Necmi Dege, Emine Berrin Cinar, Savaridasson Jose Kavitha, Kasthuri Balasubramani, Kaliyaperumal Thanigaimani, Venkatachalam Rajakannan, Madhukar Hemamalini |
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| Vol 13, No 1 (2022): March 2022 |
Synthesis, crystal structure, DFT studies, and Hirshfeld surface analysis of 2,2'-(((methylene-bis(4,1-phenylene))bis(azanylylidene))bis(methanylylidene))diphenol |
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Goutam Kumar Patra, Dinesh De |
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| Vol 6, No 3 (2015): September 2015 |
Molecular structure, vibrational spectroscopic and HOMO/LUMO studies of some organotellurium compounds by quantum chemical investigations |
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Rafid Hmedan Al-Asadi, Bahjat Ali Saeed, Tarik Ali Fahad |
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| Vol 12, No 3 (2021): September 2021 |
N'-(Pyridin-3-ylmethylene)benzenesulfonohydrazide: Crystal structure, DFT, Hirshfeld surface and in silico anticancer studies |
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Ifeyinwa Stella Ozochukwu, Obinna Chibueze Okpareke, David Chukwuma Izuogu, Akachukwu Ibezim, Oguejiofo Theophilus Ujam, Jonnie Niyi Asegbeloyin |
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| Vol 10, No 4 (2019): December 2019 |
Hirshfeld surface and theoretical studies of 2,2,2-trichloro-N,N-bis(2-(2,2,2-trichloroacetamido)phenyl)acetamide compound |
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Immihan Sezen Aydogdu, Ilkay Gumus, Hakan Arslan |
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| Vol 9, No 2 (2018): June 2018 |
Microwave synthesis of some N-phenylhydrazine-1-carbothioamide Schiff bases |
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Bushra Kamil Al-Salami |
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| Vol 10, No 4 (2019): December 2019 |
Detailed analytical studies of 1,2,4-triazole derivatized quinoline |
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Shilpa Mallappa Somagond, Manjunath Ningappa Wari, Saba Kauser Jaweed Shaikh, Sanjeev Ramchandra Inamdar, Madan Kumar Shankar, Dasappa Jagadeesh Prasad, Ravindra Ramappa Kamble |
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| Vol 10, No 1 (2019): March 2019 |
Synthesis, crystal structure and in vitro anticancer studies of two bis(8-quinolinolato-N,O)-platinum(II) complexes |
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Hong Chen, Mingguo Liu |
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