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

被引：7

作者：

Khan, Adnan Ali ^{[1
,2
]}

Esrafili, Mehdi D. ^{[3
]}

Ahmad, Aziz ^{[4
]}

Hull, Emily ^{[5
]}

Ahmad, Rashid ^{[1
,2
]}

Jan, Saeed Ullah ^{[1
,2
]}

Ahmad, Iftikhar ^{[1
,6
]}

机构：

[1] Univ Malakand, Ctr Computat Mat Sci, Chakdara, Khyber Pakhtunk, Pakistan

[2] Univ Malakand, Dept Chem, Chakdara, Khyber Pakhtunk, Pakistan

[3] Univ Maragheh, Fac Basic Sci, Dept Chem, POB 55136-553, Maragheh, Iran

[4] Chinese Acad Sci, Inst Coal Chem, Key Lab Carbon Mat, Taiyuan, Shanxi, Peoples R China

[5] Eurofins Lancaster Labs, PSS 2425 New Holland Pike, Lancaster, PA 17601 USA

[6] Abbottabad Univ Sci & Technol, Dept Phys, Havelian, Khyber Pakhtunk, Pakistan

来源：

JOURNAL OF MOLECULAR MODELING | 2019年 / 25卷 / 07期

关键词：

Opened-shell hydrogen bonding; Ab initio; Radical; DFT; MP2; HYDROGEN-BOND; AB-INITIO; BASIS-SET; HYDROPEROXY; COMPLEXES; APPROXIMATION; ENERGIES; HYDROXYL;

D O I：

10.1007/s00894-019-4070-z

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Quantum chemical computations were applied to investigate the characteristics of open-shell hydrogen-bonding interactions in the complexes of carbamic acid (NH2COOH, CA) with HO2, HOS and HSO radicals. All the resulting complexes were studied using the MP2, B3PW91 and B3LYP computational levels and 6311++G** basis set. Geometry optimizations show that the O-HO contact is stronger than N-HO and S-HO. The interaction energies revealed that all the radicals form stronger hydrogen bonded complexes at site-1, as confirmed by electron-density () and corresponding Laplacian (delta(2)) values obtained by atoms in molecule (AIM) analysis. Non-covalent interaction and reduced density gradient analysis support the AIM results. Natural bond orbital analysis was employed to obtain the stabilization energies (E-(2)) due to charge delocalization between the interacting units. Energy decomposition analysis suggests that, for the title complexes, the exchange energy makes a larger contribution to the total interaction energy compared to other energy terms.

引用

页数：12

共 1 条

[1] A computational study on the characteristics of open-shell H-bonding interaction between carbamic acid (NH2COOH) and HO2, HOS or HSO radicals
Adnan Ali Khan
Mehdi D. Esrafili
Aziz Ahmad
Emily Hull
Rashid Ahmad
Saeed Ullah Jan
Iftikhar Ahmad
Journal of Molecular Modeling, 2019, 25

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