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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, K., 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. and Pople, J.A. (2004) Gaussian 03, Revision C.02 Program. Gaussian Inc., Wallingford.
has been cited by the following article:
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TITLE:
Molecular Structure, Vibrational Assignments and Non-Linear Optical Properties of 4,4’ Dimethylaminocyanobiphenyl (DMACB) by DFT and ab Initio HF Calculations
AUTHORS:
Charef Tabti, Nadia Benhalima
KEYWORDS:
Ab Initio, 4, 4’ Dimethylaminocyanobiphenyl (DMACB), Dipole Moment, Polarizability, Hyperpolarizability, Non-Linear Optics (NLO), Vibrational Spectra, Density Functional Calculations
JOURNAL NAME:
Advances in Materials Physics and Chemistry,
Vol.5 No.7,
July
22,
2015
ABSTRACT: In
the present study, structural properties of 4,4’ dimethylaminocyanobiphenyl
(DMACB) have been studied extensively by using ab initio Hartree Fock (HF) and density functional theory (DFT)
employing B3LYP/B3PW91 exchange correlation levels of theory. The vibrational
frequencies of DMACB in the ground state have been calculated by using Hartree
Fock level and density functional method (B3LYP/B3PW91) with 6-31G(d, p), basis
set. Nonlinear optical (NLO) behavior of the examined molecule is investigated
by the determination of the electric dipole moment μ, the polarizability α,
and the hyperpolarizability β by
using the B3LYP/B3PW91 methods.
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