European Journal of Chemistry 2010, 1(3), 173-178 | doi: https://doi.org/10.5155/eurjchem.1.3.173-178.42 | Get rights and content






  OPEN ACCESS | PEER-REVIEWED | RESEARCH ARTICLE | DOWNLOAD PDF | VIEW FULL-TEXT PDF | TOTAL VIEWS

FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea


Chacko Yohannan Panicker (1,*) , Hema Tresa Varghese (2) , Abraham George (3) , Puthenveettil Kandathil Varkey Thomas (4)

(1) Department of Physics, Thangal Kunju Musaliar College of Arts and Science, Kollam, Kerala, IN-691005, India
(2) Department of Physics, Mar Ivanios College, Trivandrum, Kerala, IN-695015, India
(3) Department of Chemistry, Mar Ivanios College, Trivandrum, Kerala, IN-695015, India
(4) Department of Physics, Mar Ivanios College, Trivandrum, Kerala, IN-695015, India
(*) Corresponding Author

Received: 06 Apr 2010 | Revised: 22 Aug 2010 | Accepted: 13 Aug 2010 | Published: 29 Sep 2010 | Issue Date: September 2010

Abstract


The FT-IR and FT-Raman spectra of 1,3-diphenyl thiourea were recorded and analyzed. The vibrational wavenumbers were examined theoretically with the aid of the Gaussian03 package of programs using the HF/6-311++G(d,p) and B3LYP/6-311++G(d,p) levels of theory. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained in IR and Raman spectroscopy of the studied molecule. The first hyperpolarizabililty, infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non-linear optics. The geometrical parameters of the title compound are in agreement with the values of similar structures. The changes in the C-N bond lengths suggest an extended π-electron delocalization over the thiourea moiety which is responsible for the non-linearity of the molecule.

1_3_173_178_800


Keywords


FT-IR; FT-Raman; Thiourea; DFT; Hyperpolarizability

Full Text:

PDF /    /


DOI: 10.5155/eurjchem.1.3.173-178.42

Links for Article


| | | | | | |

| | | | | | |

Related Articles




Article Metrics

This Abstract was viewed 1184 times | PDF Article downloaded 493 times


Citations

/


[1]. Mohamad Zarif Mohd Zubir, Nazzatush Shimar Jamaludin, Siti Nadiah Abdul Halim
Hirshfeld surface analysis of some new heteroleptic Copper(I) complexes
Journal of Molecular Structure  1193, 141, 2019
DOI: 10.1016/j.molstruc.2019.05.011
/


[2]. Ronan F.F. de Souza, Gislaine A. da Cunha, José C.M. Pereira, Daniel M. Garcia, Claudia Bincoletto, Renata N. Goto, Andréia M. Leopoldino, Isabel C. da Silva, Fernando R. Pavan, Victor M. Deflon, Eduardo T. de Almeida, Antônio E. Mauro, Adelino V.G. Netto
Orthopalladated acetophenone oxime compounds bearing thioamides as ligands: Synthesis, structure and cytotoxic evaluation
Inorganica Chimica Acta  486, 617, 2019
DOI: 10.1016/j.ica.2018.11.022
/


[3]. Kefa K. Onchoke, Saad N. Chaudhry, Jorge J. Ojeda
Vibrational and electronic spectra of 2-nitrobenzanthrone: An experimental and computational study
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy  153, 402, 2016
DOI: 10.1016/j.saa.2015.08.053
/


[4]. Yusuf Sert, Lamya H. Al-Wahaibi, Halil Gökce, Hanan M. Hassan, Aisha Alsfouk, Ali A. El-Emam
Molecular docking, Hirshfeld surface analysis and spectroscopic investigations of 1-(adamantan-1-yl)-3-(4-fluorophenyl)thiourea: A potential bioactive agent
Chemical Physics Letters  735, 136762, 2019
DOI: 10.1016/j.cplett.2019.136762
/


[5]. V.V. Aswathy, Y. Sheena Mary, P.J. Jojo, C. Yohannan Panicker, Anna Bielenica, Stevan Armaković, Sanja J. Armaković, Paulina Brzózka, Sylwester Krukowski, C. Van Alsenoy
Investigation of spectroscopic, reactive, transport and docking properties of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (ANF-6): Combined experimental and computational study
Journal of Molecular Structure  1134, 668, 2017
DOI: 10.1016/j.molstruc.2017.01.016
/


[6]. Irais Gómez, Elena M. Otazo, Francisco Prieto, Alfredo Guevara, José R. Villagómez
Experimental design of the microwave assisted synthesis of the poly(vinyl phenylthionecarbamate)
Tetrahedron Letters  54(32), 4285, 2013
DOI: 10.1016/j.tetlet.2013.06.005
/


[7]. Gün Binzet, Gülten Kavak, Nevzat Külcü, Süheyla Özbey, Ulrich Flörke, Hakan Arslan
Synthesis and Characterization of Novel Thiourea Derivatives and Their Nickel and Copper Complexes
Journal of Chemistry  2013, 1, 2013
DOI: 10.1155/2013/536562
/


[8]. Y. Sheena Mary, V. V. Aswathy, C. Yohannan Panicker, Anna Bielenica, Paulina Brzózka, Oleksandra Savczenko, Stevan Armaković, Sanja J. Armaković, Christian Van Alsenoy
Spectroscopic, single crystal XRD structure, DFT and molecular dynamics investigation of 1-(3-chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
RSC Advances  6(113), 111997, 2016
DOI: 10.1039/C6RA21396K
/


[9]. Hakan Arslan, Aydin Demircan, Gun Binzet, Ilhan Ozer Ilhan
Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure oftert-Butyl 3a-Chloroperhydro-2,6a-epoxyoxireno[e]isoindole-5-carboxylate
Journal of Chemistry  2013, 1, 2013
DOI: 10.1155/2013/124659
/


[10]. Javeed Ahmad War, K. Jalaja, Y. Sheena Mary, C. Yohannan Panicker, Stevan Armaković, Sanja J. Armaković, Santosh Kumar Srivastava, C. Van Alsenoy
Spectroscopic characterization of 1-[3-(1 H -imidazol-1-yl)propyl]-3-phenylthiourea and assessment of reactive and optoelectronic properties employing DFT calculations and molecular dynamics simulations
Journal of Molecular Structure  1129, 72, 2017
DOI: 10.1016/j.molstruc.2016.09.063
/


[11]. Vidya V. Menon, Y. Sheena Mary, Y. Shyma Mary, C. Yohannan Panicker, Anna Bielenica, Stevan Armaković, Sanja J. Armaković, Christian Van Alsenoy
Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative
Journal of Molecular Structure  1155, 184, 2018
DOI: 10.1016/j.molstruc.2017.10.093
/


References

[1]. Katrizky, A.R, Advances in Heterocyclic Chemistry, Academic Press, New York, 1983.

[2]. Castro, M.; Cruz, J.; Otazo-Sanchez, E.; Perez-Marın, L. J. Phys. Chem. A 2003, 107, 9000-9007.
doi:10.1021/jp030768g

[3]. Hamza, A.; Schubert, G.; Soos, T.; Papai, I. J. Am. Chem. Soc. 2006, 128, 13151-13160
doi:10.1021/ja063201x
PMid:17017795

[4]. Yang, W.; Zhou, W.; Zhang, Z. J. Mol. Struct. 2007, 828, 46-53.
doi:10.1016/j.molstruc.2006.05.033

[5]. Badawi, H. M. Spectrochim. Acta 2009, 72A, 523-527.
doi:10.1016/j.saa.2008.10.042
PMid:19083262

[6]. Zhang, N.; Jiang, M. H.; Yuan, D. R.; Xu, D.; Tao, X. T.; Shao, Z. S. J. Cryst. Growth 1990, 102, 580-584.
doi:10.1016/0022-0248(90)90417-J

[7]. Ushasree, P. M.; Muralidharan, R.; Jayavel, R.; Ramasamy, P. J. Cryst. Growth 2000, 218, 365-371.
doi:10.1016/S0022-0248(00)00593-5

[8]. Qussaid, M.; Becker, P.; Nedelec, C. C. Phys. Stat. Sol.(b) 1998, 207, 499-507.
doi:10.1002/(SICI)1521-3951(199806)207:2<499::AID-PSSB499>3.0.CO;2-L

[9]. Marcy, H.O.; Warren, L. F.; Webb, M. S.; Ebbers, C. A.; Velsko, S. P.; Kennedy, G. C.; Catella, G. C. Appl. Opt. 1992, 31, 5051-5060.
doi:10.1364/AO.31.005051
PMid:20733672

[10]. Selvaraju, K.; Valluvan, R.; Kumararaman, S. Mater. Lett. 2006, 60, 3130-3132.
doi:10.1016/j.matlet.2006.02.058

[11]. Selvaraju, K.; Valluvan, R.; Kumararaman, S. Mater. Lett. 2007, 61, 751-753.
doi:10.1016/j.matlet.2006.05.054

[12]. Pfeffer, F. M.; Gunnlaugsson, T.; Jensen, P.; Kruger, P. E. Org. Lett. 2005, 7, 5357-5360.
doi:10.1021/ol051497q
PMid:16288505

[13]. Beer, P.D.; Gale, P. A. Angew. Chem. Int. Ed. 2001, 40, 486-516.
doi:10.1002/1521-3773(20010202)40:3<486::AID-ANIE486>3.0.CO;2-P

[14]. Koulov, A. V.; Mahoney, J. M.; Smith, B. D. Org. Biomol. Chem. 2003, 1, 27-29.
doi:10.1039/b208873h

[15]. Gunnlaugsson, T.; Ali, H. D. P.; Glynn, M.; Kruger, P. E.; Hussey, G. M.; Pfeffer, F. M.; dos Santos, C. M. G.; Tierney, J. J. Fluoresc. 2005, 15, 287-299.
doi:10.1007/s10895-005-2627-y
PMid:15986154

[16]. Kim, S. K.; Singh, N. J.; Kim, S. J.; Swamy, K. M. K.; Kim, S. H.; Lee, K. H.; Kim, K. S.;. Yoon, J. Tetrahedron 2005, 61, 4545-4550.
doi:10.1016/j.tet.2005.03.009

[17]. Hay, B. P.; Firman, T. K.; Moyer, B. A. J. Am. Chem. Soc. 2005, 127, 1810-1819.
doi:10.1021/ja043995k
PMid:15701016

[18]. Vogel, A.I. A Text Book of Practical Organic Chemistry; Longmans: London, 1954, p 614.

[19]. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, M.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision C.02 Gaussian, Inc., Wallingford CT, 2004.

[20]. Foresman, J. B. in: Frisch, E. (Ed.), Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian, Pittsburg, PA 1996.

[21]. Wilson, E. B. Phys. Rev. 1934, 45, 706-714.
doi:10.1103/PhysRev.45.706

[22]. Roeges, N. P. G. A Guide to the Complete Interpretation of Infrared Spectra of Organic Structures, Wiley, New York, 1994.

[23]. Barthes, M.; De Nunzio, G.; Ribet, G. Synth. Met. 1996, 76, 337-340.
doi:10.1016/0379-6779(95)03484-2

[24]. El-Asmy, A. A.; Al-Hazmi, G. A. A. Spectrochim. Acta 2009, 71A, 1885-1890.
doi:10.1016/j.saa.2008.07.005
PMid:18693064

[25]. Colthup, N. B.; Daly, L. H.; Wiberly, S. E. Introduction to Infrared and Raman Spectroscopy, third ed. Academic Press, Boston, MA, 1990.

[26]. Varsanyi, G. Assignments of Vibrational Spectra of Seven Hundred Benzene Derivatives, Wiley, New York, 1974.

[27]. El-Shahawy, A. S.; Ahmed, S. M.; Sayed, N. K. Spectrochim. Acta 2007, 66A, 143-152.
doi:10.1016/j.saa.2006.02.034
PMid:16829169

[28]. Panicker, C. Y.; Varghese, H. T.; Thansani, T. Turk. J. Chem. 2009, 33, 1-14.

[29]. Socrates, G. Infrared Characteristic Group Frequenceis, John Wiley and Sons, New York, 1980.

[30]. Nigam, S.; Patel, M. M.; Ray, A. J. Phys. Chem. Solids 2000, 61, 1389-1398.
doi:10.1016/S0022-3697(00)00025-1

[31]. Coates, J.; Meyers, R. A. Interpretation of Infrared Spectra, A Practical Approach, Chichester, John Wiley and Sons Ltd. 2000.

[32]. Harikumar, B; Varghese, H. T.; Panicker, C. Y.; Jayakumar, G. Spectrochim. Acta 2008, 71A, 731-738.
doi:10.1016/j.saa.2007.12.054
PMid:18358771

[33]. Panicker, C. Y.; Varghese, H. T.; Ambujakshan, K. R.; Mathew, S.; Ganguli, S.; Nanda, A. K.; Van Alsenoy, C.; Mary, Y. S. J. Mol. Struct. 2010, 963, 137-144.
doi:10.1016/j.molstruc.2009.10.026

[34]. Colthup, N. B. Appl. Spectrosc. 1976, 30, 589-593.
doi:10.1366/000370276774456714

[35]. Kuwae, A.; Machida, K. Spectrochim. Acta 1978, 34A, 785-791.
doi:10.1016/0584-8539(78)80031-2

[36]. Higuchi, S.; Tsuyama, H.; Tanaka, S.; Kamada, H. Spectrochim. Acta 1974, 30A, 463-472.
doi:10.1016/0584-8539(74)80086-3

[37]. Varsanyi, G.; Szoke, S. Vibrational Spectra of Benzene Derivatives, Academic Press, New York, London, 1969.

[38]. Sykes, P. K. Guide book to mechanism in organic chemistry, (6th edn), Pearson Education, New Delhi, India, 2004.

[39]. Dilovic, I.; Rubcic, M.; Vrdoljak, V.; Pavelic, S. K.; Kralj, M.; Piantanida, I.; Cindric, M. Bioorg. Med. Chem. 2008, 16, 5189-5198
doi:10.1016/j.bmc.2008.03.006

[40]. Ramnathan, A.; Sivkumar, K.; Subramanian, K.; Janardhana, N.; Ramadas, K.; Fun, H. K. Acta Cryst. 1995, C51, 2446-2450.

[41]. Kleinman, D. A. Phys. Rev. 1962, 126, 1977-1979.
doi:10.1103/PhysRev.126.1977

[42]. Adant, M.; Dupuis, I.; Bredas, L. Int. J. Quantum. Chem. 2004, 56, 497-507.
doi:10.1002/qua.560560853

[43]. Koscien, E.; Sanetra, J.; Gondek, E.; Jarosz, B.; Kityk, I. V.; Ebothe, J.; Kityk, A. V. Spectrochim. Acta 2005, 61A, 1933-1938.
doi:10.1016/j.saa.2004.07.025

How to cite


Panicker, C.; Varghese, H.; George, A.; Thomas, P. Eur. J. Chem. 2010, 1(3), 173-178. doi:10.5155/eurjchem.1.3.173-178.42
Panicker, C.; Varghese, H.; George, A.; Thomas, P. FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea. Eur. J. Chem. 2010, 1(3), 173-178. doi:10.5155/eurjchem.1.3.173-178.42
Panicker, C., Varghese, H., George, A., & Thomas, P. (2010). FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea. European Journal of Chemistry, 1(3), 173-178. doi:10.5155/eurjchem.1.3.173-178.42
Panicker, Chacko, Hema Tresa Varghese, Abraham George, & Puthenveettil Kandathil Varkey Thomas. "FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea." European Journal of Chemistry [Online], 1.3 (2010): 173-178. Web. 15 Aug. 2020
Panicker, Chacko, Varghese, Hema, George, Abraham, AND Thomas, Puthenveettil. "FT-IR, FT-Raman and ab-initio studies of 1,3-diphenyl thiourea" European Journal of Chemistry [Online], Volume 1 Number 3 (29 September 2010)

The other citation formats (EndNote | Reference Manager | ProCite | BibTeX | RefWorks) for this article can be found online at: How to cite item


DOI Link: https://doi.org/10.5155/eurjchem.1.3.173-178.42

| | | | | | |

| | | | | |

Save to Zotero Save to Mendeley



European Journal of Chemistry 2010, 1(3), 173-178 | doi: https://doi.org/10.5155/eurjchem.1.3.173-178.42 | Get rights and content

Refbacks

  • There are currently no refbacks.




Copyright (c)




© Copyright 2010 - 2020  Atlanta Publishing House LLC All Right Reserved.

The opinions expressed in all articles published in European Journal of Chemistry are those of the specific author(s), and do not necessarily reflect the views of Atlanta Publishing House LLC, or European Journal of Chemistry, or any of its employees.

Copyright 2010-2020 Atlanta Publishing House LLC. All rights reserved. This site is owned and operated by Atlanta Publishing House LLC whose registered office is 2850 Smith Ridge Trce Peachtree Cor GA 30071-2636, USA. Registered in USA.

hatay escort hatay escort corlu escort corum escort burgaz escort giresun escort aydin escort ordu escort erzincan escort hatay escort sivas escort rize escort edirne escort aksaray escort kibris escort isparta escort erzurum escort tekirdag escort usak escort urfa escort kastamonu escort kibris escort manisa escort giresun escort urfa escort nevsehir escort sivas escort yalova escort ordu escort hatay escort yalova escort amasya escort kayseri escort ordu escort maras escort canakkale escort yalova escort balikesir escort manisa escort urfa escort mugla escort trabzon escort bolu escort corlu escort diyarbakir escort isparta escort kutahya escort elazig escort erzurum escort sakarya escort afyon escort kutahya escort konya escort agri escort cesme escort sinop escort sivas escort konya escort kibris escort adapazari escort luleburgaz escort adana escort kibris escort rize escort sakarya escort alanya escort isparta escort burdur escort konya escort bitlis escort canakkale escort sivas escort amasya escort mus escort aydin escort van escort yalova escort kastamonu escort mardin escort bolu escort afyon escort sakarya escort isparta escort tokat escort trakya escort bayburt escort urfa escort mardin escort