ISSN:
1057-9257
Keywords:
Optoelectronics
;
Non-linear optics
;
Molecular crystals
;
Polarizability
;
Hyperpolarizability
;
Local field
;
Dipole interactions
;
MBANP
;
NMBA
;
Chemistry
;
Polymer and Materials Science
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Electrical Engineering, Measurement and Control Technology
,
Physics
Notes:
Components of the crystal quadratic susceptibility tensor x(2) for second-harmonic generation are calculated for the title compounds 2-(α-methyl benzylamino)-5-nitropyridine (MBANP) and 4-nitro-4'-methyl(benzylidene aniline) (NMBA). Input data are the crystal structure and refractive indices and CNDO hyperpolarizabilities. The calculations also yield effective polarisabilities and local electric fields. Susceptibility components reach 66 pm V-1 in MBANP and 27 pm V-1 in NMBA in the crystal axes; agreement with experiment is poor for MBANP but satisfactory for NMBA. These features seem to reflect the better defined charge transfer axis in NMBA. Screened dipole-dipole interactions calculated from CNDO dipole moments stabilise MBANP by 70 kJ mol-1 and NMBA by 20 kJ mol-1 and imply permanent electric fields of a few GV m-1.
Additional Material:
12 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/amo.860010204
