A computational study on the characteristics of open-shell H-bonding interaction between carbamic acid (NH<sub>2</sub>COOH) and HO<sub>2</sub>, HOS or HSO radicals.

Khan, Adnan Ali; Esrafili, Mehdi D; Ahmad, Aziz; Hull, Emily; Ahmad, Rashid; Jan, Saeed Ullah; Ahmad, Iftikhar

A computational study on the characteristics of open-shell H-bonding interaction between carbamic acid (NH₂COOH) and HO₂, HOS or HSO radicals.

Khan, Adnan Ali; Esrafili, Mehdi D; Ahmad, Aziz; Hull, Emily; Ahmad, Rashid; Jan, Saeed Ullah; Ahmad, Iftikhar.

Afiliação

Khan AA; Center for Computational Materials Science, University of Malakand, Chakdara, Khyber Pakhtunkhwa, Pakistan.
Esrafili MD; Department of Chemistry, University of Malakand, Chakdara, Khyber Pakhtunkhwa, Pakistan.
Ahmad A; Department of Chemistry, Faculty of Basic Science, University of Maragheh, Maragheh, P.O. Box 55136-553, Iran.
Hull E; CAS Key Laboratory of Carbon Materials, Institute of Coal Chemistry, Taiyuan, People's Republic of China.
Ahmad R; Eurofins Lancaster Laboratories, PSS 2425 New Holland Pike, Lancaster, PA, 17601, USA.
Jan SU; Center for Computational Materials Science, University of Malakand, Chakdara, Khyber Pakhtunkhwa, Pakistan. rashmad@gmail.com.
Ahmad I; Department of Chemistry, University of Malakand, Chakdara, Khyber Pakhtunkhwa, Pakistan. rashmad@gmail.com.

J Mol Model ; 25(7): 189, 2019 Jun 14.

Article em En | MEDLINE | ID: mdl-31197487

Palavras-chave

Ab initio; DFT; MP2; Opened-shell hydrogen bonding; Radical

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2019 Tipo de documento: Article País de afiliação: Paquistão

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