Electronegativity Equalization in Polyyne Carbon Chains

Autor:	Jerzy Cioslowski, Martin Martinov
Rok vydání:	1996
Předmět:	Carbon chain Polyyne Electronegativity equalization Crystallography Computational chemistry Chemistry General Engineering Physical and Theoretical Chemistry
Zdroj:	The Journal of Physical Chemistry. 100:6156-6160
ISSN:	1541-5740 0022-3654
DOI:	10.1021/jp952814l
Popis:	Electronegativity equalization in polyyne carbon chains with the composition X(C⋮C)NY, where X, Y = H, F, or Na, and 1 ≤ N ≤ 5, has been studied at the MP2/6-31G** level of theory. In contrast to c...
Databáze:	OpenAIRE
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