Structure, Bonding, and Lowest Energy Transitions in Unsymmetrical Squaraines: A Computational Study

Natural resonance theory (NRT) and natural bond orbital (NBO) analysis have been carried out on a simple symmetrical and an unsymmetrical substituted squaraine with a view of understanding the structure of the latter type of squaraines. It is found that there are some fundamental differences in the...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2006-10, Vol.110 (41), p.11717-11729
Hauptverfasser:	Yesudas, K, Chaitanya, G. Krishna, Prabhakar, Ch, Bhanuprakash, K, Rao, V. Jayathirtha
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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