Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H2O complex in electronic excited state

Intramolecular and intermolecular hydrogen bonding in electronic excited states of calixarene building blocks bis(2-hydroxyphenyl)methane (2HDPM) monomer and hydrogen-bonded 2HDPM-H 2 O complex were studied theoretically using the time-dependent density functional theory (TDDFT). Twenty-four stable...

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Veröffentlicht in:	Journal of molecular modeling 2013-04, Vol.19 (4), p.1913-1918
Hauptverfasser:	Wang, Se, Hao, Ce, Gao, Zhanxian, Chen, Jingwen, Qiu, Jieshan
Format:	Artikel
Sprache:	eng
Schlagworte:	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Molecular Medicine Original Paper Theoretical and Computational Chemistry
Online-Zugang:	Volltext
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