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Calculation of non‐linear optical properties of pyridinium cyclopentadienylides
Author(s) -
Pranata Julianto,
Murray Christopher J.
Publication year - 1993
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.610060908
Subject(s) - pyridinium , chemistry , dipole , computational chemistry , nitro , field (mathematics) , pyridinium compounds , nonlinear optical , organic chemistry , nonlinear system , quantum mechanics , pure mathematics , physics , alkyl , mathematics
Finite field/PM3 calculations of the dipole moments, polarizabilities, hyperpolarizabilities, and second‐order hyperpolarizabilities of pyridinium cyclopentadienylide and some nitro and amino derivatives suggest that these compounds are good candidates for non‐linear optical materials.