Dependence of the polarizability,. alpha. , and hyperpolarizabilities,. beta. and. gamma. , of a series of nitrogen heterocyclics on their molecular structure. A comparative study

Journal Article · Thu Mar 08 04:00:00 EST 1990 · Journal of Physical Chemistry; (USA)

DOI:https://doi.org/10.1021/j100368a010· OSTI ID:6859697

Waite, J; Papadopoulos, M G ^[1]

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1. National Hellenic Research Foundation, Athens (Greece)

A set of heterocyclic molecules has been collected to study the effect of structural isomerism and substitution of some carbon atoms by nitrogen heteroatoms on the polarizability, {alpha}, and hyperpolarizabilities, {beta} and {gamma}. Quantitative expressions for the structure-polarization relationship have been discussed. Further, a simple functional form has been used for the correlation of {gamma} with {alpha}, which may be used for the prediction of approximate values of {gamma}. The results have been computed by the CHF-PT-EB-CNDO method. There is good agreement between the theoretical and experimental values in the three cases where the latter were available (polarizability values for pyrrole, pyridine, and quinoline).

• OSTI ID: 6859697
• Journal Information: Journal of Physical Chemistry; (USA), Journal Name: Journal of Physical Chemistry; (USA) Vol. 94:5; ISSN 0022-3654; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
CALCULATION METHODS
DATA
ELECTRICAL PROPERTIES
HETEROCYCLIC COMPOUNDS
INFORMATION
MATERIALS
MATHEMATICAL MODELS
NUMERICAL DATA
OPTICAL PROPERTIES
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
PHYSICAL PROPERTIES
POLARIZABILITY
THEORETICAL DATA