Computational Study of Polarizabilities and Second Hyperpolarizabilities of Inorganic Transition Metal Thiometalates and Metalates in Solution

Description:

This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.

Creator(s):
Creation Date: March 8, 2000
Partner(s):
UNT College of Arts and Sciences
Collection(s):
UNT Scholarly Works
Usage:
Total Uses: 74
Past 30 days: 5
Yesterday: 1
Creator (Author):
Cundari, Thomas R., 1964-

University of North Texas; University of Memphis

Creator (Author):
Kurtz, Henry A.

University of Memphis

Creator (Author):
Zhou, Tie

University of Memphis

Publisher Info:
Publisher Name: American Chemical Society
Place of Publication: [Washington, DC]
Date(s):
  • Creation: March 8, 2000
Description:

This article discusses a computational study of polarizabilities and second hyperpolarizabilities of inorganic transition metal thiometalates and metalates in solution.

Degree:
Department: Chemistry
Note:

Reprinted with permission from the Journal of Physical Chemistry A. Copyright 2000 American Chemical Society.

Note:

Abstract: A systematic study of nonlinear optical (NLO) properties of inorganic transition metal (TM) thiometalates and metalates is reported. Polarizabilities (α) and second hyperpolarizabilities (y) are calculated in solution within the polarizable continuum model. It is found that NLO properties of anionic inorganic complexes can be successfully modeled in solution, when this cannot be done so in the gas phase. Solvent effects are found to significantly increase α and y. The effects are stronger on y (up to 80%) than on α (up to 40%) and stronger on TM thiometalates than on metalates. For α, solvent effects are found to be more important than electron correlation effects. For y, the two effects are similarly important. Solvent effects on α and y caused by subordinate factors other than the dominant electrostatic solute-solvent interactions were studied and assessed to be negligible. Upon solvation, large TM and ligand modification effects on α and y are found. One oxo-to-sulfido substitution results in an increase in α by 38 au and y by 10 000 au.

Physical Description:

7 p.

Language(s):
Subject(s):
Keyword(s): nonlinear optical | inorganic transition metals | thiometalates | metalates
Source: Journal of Physical Chemistry A, 2000, Washington DC: American Chemical Society, pp. 4711-4717
Partner:
UNT College of Arts and Sciences
Collection:
UNT Scholarly Works
Identifier:
  • DOI: 10.1021/jp993838l
  • ARK: ark:/67531/metadc107806
Resource Type: Article
Format: Text
Rights:
Access: Public
Citation:
Publication Title: Journal of Physical Chemistry A
Volume: 104
Issue: 20
Page Start: 4711
Page End: 4717
Peer Reviewed: Yes