FT-IR, FT-Raman, molecular structure, first order hyperpolarizability, HOMO and LUMO analysis, MEP and NBO analysis of 3-(adamantan-1-yl)-4-(prop-2-en-1-yl)-1H-1,2,4-triazole-5(4H)-thione, a potential bioactive agent
作者： S.H. Rosline Sebastian , Mohamed I. Attia , Maha S. Almutairi , Ali A. El-Emam , C. Yohannan Panicker
DOI: 10.1016/J.SAA.2014.04.177
关键词:
摘要:
harvard.edu
sci-hub.se 参考文章(61)
James B. Foresman, Æleen Frisch, Exploring chemistry with electronic structure methods ,(1993)
G. Socrates, Infrared characteristic group frequencies ,(1980)
Ian Fleming, Frontier Orbitals and Organic Chemical Reactions ,(1977)
Norman B. Colthup, Lawrence H. Daly, Stephen E. Wiberley, Introduction to Infrared and Raman Spectroscopy ,(1964)
Tomy Joseph, Hema Tresa Varghese, C. Yohannan Panicker, Thies Thiemann, K. Viswanathan, Christian Van Alsenoy, T.K. Manojkumar, Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 117, pp. 413- 421 ,(2014) , 10.1016/J.SAA.2013.08.016
Onkar Prasad, Leena Sinha, Neeraj Misra, Vijay Narayan, Naveen Kumar, Jitendra Pathak, Molecular structure and vibrational study on 2,3-dihydro-1H-indene and its derivative 1H-indene-1,3(2H)-dione by density functional theory calculations Journal of Molecular Structure-theochem. ,vol. 940, pp. 82- 86 ,(2010) , 10.1016/J.THEOCHEM.2009.10.011
T Koopmans, Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms Physica D: Nonlinear Phenomena. ,vol. 1, pp. 104- 113 ,(1934) , 10.1016/S0031-8914(34)90011-2
Masayoshi Nakano, Harunori Fujita, Masahiro Takahata, Kizashi Yamaguchi, Theoretical Study on Second Hyperpolarizabilities of Phenylacetylene Dendrimer: Toward an Understanding of Structure−Property Relation in NLO Responses of Fractal Antenna Dendrimers Journal of the American Chemical Society. ,vol. 124, pp. 9648- 9655 ,(2002) , 10.1021/JA0115969
Omar Kouatly, Athina Geronikaki, Charalambos Kamoutsis, Dimitra Hadjipavlou-Litina, Phaedra Eleftheriou, Adamantane derivatives of thiazolyl-N-substituted amide, as possible non-steroidal anti-inflammatory agents European Journal of Medicinal Chemistry. ,vol. 44, pp. 1198- 1204 ,(2009) , 10.1016/J.EJMECH.2008.05.029
Reşat Ustabaş, Nevin Süleymanoğlu, Hasan Tanak, Yelda Bingöl Alpaslan, Yasemin Ünver, Kemal Sancak, Experimental and theoretical studies of the molecular structure of 4-(3-(1H-imidazol-1-yl)propyl)-5-p-tolyl-2H-1,2,4-triazol-3(4H)-one Journal of Molecular Structure. ,vol. 984, pp. 137- 145 ,(2010) , 10.1016/J.MOLSTRUC.2010.09.018