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Titolo:
Theoretical study on design molecules with first hyperpolarizabilities on a serials of babituric acid and its derivatives
Autore:
Fu, W; Feng, JK; Ren, AM; Sun, CC; Wang, JH; Shen, YQ;
Indirizzi:
Jilin Univ, Inst Theoret Chem, State Lab Theoret & Computat Chem, Changchun 130023, Peoples R China Jilin Univ Changchun Peoples R China 130023 chun 130023, Peoples R China Acad Sinica, Inst Photog Chem, Beijing 100101, Peoples R China Acad Sinica Beijing Peoples R China 100101 ijing 100101, Peoples R China
Titolo Testata:
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
fascicolo: 12, volume: 21, anno: 2000,
pagine: 1892 - 1895
SICI:
0251-0790(200012)21:12<1892:TSODMW>2.0.ZU;2-S
Fonte:
ISI
Lingua:
CHI
Soggetto:
POLARIZATION;
Keywords:
nonlinear optical materials; molecular design; first hyperpolarizability; babituric acid derivatives;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
12
Recensione:
Indirizzi per estratti:
Indirizzo: Feng, JK Jilin Univ, Inst Theoret Chem, State Lab Theoret & Computat Chem,Changchun 130023, Peoples R China Jilin Univ Changchun Peoples R China 130023 23, Peoples R China
Citazione:
W. Fu et al., "Theoretical study on design molecules with first hyperpolarizabilities on a serials of babituric acid and its derivatives", CHEM J CH U, 21(12), 2000, pp. 1892-1895

Abstract

On the basis of ZINDO, according to the sum-over-state expression, we designed the program for calculating the first hyperpolarizability beta. The structures, electron spectra and beta(-2 omega,omega,omega), beta (0,0,0) of a series of babituric acid derivative molecules have been studied. The influence of donor, pi -conjugated bridge, acceptor, D-pi -A, D-At D-A-D structures on the beta was examined. At last, we designed some molecules with excellent NLO properties and good thermal stability, which have a prospect of practical applications.

ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 11/07/20 alle ore 17:00:48