Issue 18, 2001

Comparison of the non-linear optical properties of a dimethylaminostilbene derivative containing a molybdenum mononitrosyl redox centre and of p,p′-dimethylaminonitrostilbene, calculated by ab-initio methods

Abstract

Dipole moments, linear and non-linear polarizabilities of [Mo(NO){HB(dmpz)3}Cl{OC6H4[CH[double bond, length half m-dash]CHC6H4N(CH3)2-4]-4} (dmpz = 3,5-dimethylpyrazolyl) (DMAMoS) and p,p′-dimethylaminonitrostilbene (DMANS) calculated at the SCF and second-order Møller–Plesset correlation (MP2) level with an effective core potential (ECP) basis set are reported. It is shown for DMANS that the ECPs are as accurate as calculations using all-electron basis sets of comparable quality. The effect of diffuse functions on the dominant components of the hyperpolarizabilities of DMANS is small. The dipole moment and linear polarisabilities of DMANS are in very good agreement with experimental values. The calculated hyperpolarisabilities are much smaller than the reported experimental values, but there are large uncertainties among the latter concerning calibration factors, concentration dependence and permanent local field effects, which render direct comparison difficult. Electronic correlation effects on the hyperpolarisabilities are large, especially for DMAMoS, for which the dominant component of the first hyperpolarisability increases by a factor of 5. Generally, the hyperpolarisabilities of DMANS are found to be larger than those of DMAMoS, in spite of the highly polarisable electronic charge-transfer character of the latter.

Article information

Article type
Paper
Submitted
14 May 2001
Accepted
05 Jul 2001
First published
24 Aug 2001

Phys. Chem. Chem. Phys., 2001,3, 3901-3905

Comparison of the non-linear optical properties of a dimethylaminostilbene derivative containing a molybdenum mononitrosyl redox centre and of p,p′-dimethylaminonitrostilbene, calculated by ab-initio methods

H. Reis, S. G. Raptis and M. G. Papadopoulos, Phys. Chem. Chem. Phys., 2001, 3, 3901 DOI: 10.1039/B104240H

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