ISSN:
1572-8951
Keywords:
Second-order hyperpolarizabilities
;
MNDO calculations
;
substituted benzenes
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The γ values for a series of substituted benzene molecules of the H-C6H4-R and R-C6H4-R′ types (R, R′=H, CH3, OCH3, CHO, CN, COOH, F, Cl, Br, I, OH, NO2, NO, NH2, NHMe, N(Me)2, Li, CF3, NHNH2, NHOH, C2H, COCN, COF, SO3H, phenyl, vinyl, cyclopropenyl, cyclo-pentadienyl) have been computed using the finite perturbation method at the MNDO level. Our results are compared to experimental data and to other theoretical values. A classification of the various substituting groups is set up so as to help in the design of new optically interesting molecules. It has been shown that the pCCB (para-Cyclopropenyl, Cyclopentadienyl Benzene) presents a large hyperpolarizability γ value (61.54 10−36 esu) compared with γ (C6H6)=0.72 10−36 esu.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00176805
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