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Multiple hydrogen bonding in excited states of aminopyrazine in methanol solution: Time-dependent density functional theory study

โœ Scribed by Chai, Shuo; Yu, Jie; Han, Yong-Chang; Cong, Shu-Lin


Book ID
120620079
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
920 KB
Volume
115
Category
Article
ISSN
1386-1425

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Time-dependent density functional theory
โœ Guang-Jiu Zhao; Ke-Li Han ๐Ÿ“‚ Article ๐Ÿ“… 2008 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 380 KB

## Abstract The timeโ€dependent density functional theory (TDDFT) method was carried out to investigate the hydrogenโ€bonded intramolecular chargeโ€transfer (ICT) excited state of 4โ€dimethylaminobenzonitrile (DMABN) in methanol (MeOH) solvent. We demonstrated that the intermolecular hydrogen bond Cโ‰กNยท