Raman, FT-IR spectroscopic analysis and first-order hyperpolarisability of 3-benzoyl-5-chlorouracil by first principles
作者： Leena Sinha , Onkar Prasad , Vijay Narayan , Shri Ram Shukla
DOI: 10.1080/08927022.2010.533273
关键词:
摘要: 3-Benzoyl-5-chlorouracil (3B5CU), a biologically active synthetic molecule, has been analysed at DFT/6-311+ + G(d,p) level and reported for the first time as potential candidate nonlinear optical (NLO) applications. The optimised skeleton of 3B5CU molecule is non-planar. frontier orbital energy gap, dipole moment, polarisability static hyperpolarisability have calculated. found to be almost 15 times higher than that urea. high value (2.930 × 10− 30 e.s.u.) due intra-molecular charge transfer in discussed using principles. A complete vibrational analysis performed by combining experimental Raman, FT-IR spectral data quantum chemical calculations. In general, good agreement calculated modes with ones obtained. strong contributing towards NLO activity, involving whole transfe...
sci-hub.se 参考文章(40)
J. S. Murray, K. D. Sen, Molecular electrostatic potentials : concepts and applications Elsevier. ,(1996)
Barbara Stuart, D. J. Ando, Biological applications of infrared spectroscopy ,(1997)
M. F. C. Ladd, Introduction to Physical Chemistry ,(1986)
Ian Fleming, Frontier Orbitals and Organic Chemical Reactions ,(1977)
E.F. Mooney, The infrared spectra of chloro- and bromobenzene derivatives—I: Anisoles and phenetoles Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 19, pp. 877- 887 ,(1963) , 10.1016/0371-1951(63)80175-7
Peter R. Griffiths, Introduction to Vibrational Spectroscopy Handbook of Vibrational Spectroscopy. pp. 1- 18 ,(2006) , 10.1002/0470027320.S0102
D. Sajan, I. Hubert Joe, V. S. Jayakumar, NIR-FT Raman, FT-IR and surface-enhanced Raman scattering spectra of organic nonlinear optic material:p-hydroxy acetophenone Journal of Raman Spectroscopy. ,vol. 37, pp. 508- 519 ,(2006) , 10.1002/JRS.1424
G. Keresztury, S. Holly, G. Besenyei, J. Varga, Aiying Wang, J.R. Durig, Vibrational spectra of monothiocarbamates-II. IR and Raman spectra, vibrational assignment, conformational analysis and ab initio calculations of S-methyl-N, N-dimethylthiocarbamate Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 49, pp. 2007- 2026 ,(1993) , 10.1016/S0584-8539(09)91012-1
R. Bharathikannan, A. Chandramohan, M. A. Kandhaswamy, J. Chandrasekaran, R. Renganathan, V. Kandavelu, Synthesis, crystal growth and properties of the charge transfer complex adduct of 2-nitro aniline with picric acid – An organic non-linear optical material Crystal Research and Technology. ,vol. 43, pp. 683- 688 ,(2008) , 10.1002/CRAT.200711114
N. Sundaraganesan, C. Meganathan, B. Anand, B. Dominic Joshua, Christine Lapouge, Vibrational spectra and assignments of 2-amino-5-iodopyridine by ab initio Hartree-Fock and density functional methods. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. ,vol. 67, pp. 830- 836 ,(2007) , 10.1016/J.SAA.2006.08.040