O—H and C—H bond dissociations in non-phenyl and phenyl groups: A DFT study with dispersion and long-range corrections

Hydrogen atom transfer is one important reaction in biological system, in industry, and in atmosphere. The reaction is preluded by hydrogen bond dissociation. To gain a comprehensive understanding on the reaction, it is necessary to investigate how the current computational methods model hydrogen bo...

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Veröffentlicht in:	Theoretical chemistry accounts 2021-07, Vol.140 (7), Article 94
Hauptverfasser:	Pulo Boli, Lusia Silfia, Rusydi, Febdian, Khoirunisa, Vera, Puspitasari, Ira, Rachmawati, Heni, Dipojono, Hermawan Kresno
Format:	Artikel
Sprache:	eng
Schlagworte:	Atmospheric models Atomic/Molecular Structure and Spectra Catechol Chemistry Chemistry and Materials Science Density functional theory Dispersion Hydrogen bonds Inorganic Chemistry Interatomic distance Organic Chemistry Phenols Physical Chemistry Regular Article Theoretical and Computational Chemistry
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