<abstract xmlns="http://www.w3.org/1999/xhtml"><p>DFT calculations were performed to analyze those interactions; B3LYP and B3PW91 methods were applied and the following basis sets were used: 6-311++G(2d, 2p), 6-311++G(3df, 3pd) and aug-cc-pVDZ. The natural bond orbital (NBO) analysis and atom in molecules (AIM) theory were applied to understand the nature of the interactions. The most stable complex NS1 with an eight-membered cyclic structure contains two O- H· ··O and N-H·· ·O hydrogen bonding interactions. From the values of r(r) at O·· ·H critical points, it can be concluded that the H-boding in eight-membered cyclic NS1 is stronger than other. The elongation of the O-H bond length is caused by the electron-density transfer to the O-H antibonding orbital.</p></abstract>

DFT calculations were performed to analyze those interactions; B3LYP and B3PW91 methods were applied and the following basis sets were used: 6-311++G(2d, 2p), 6-311++G(3df, 3pd) and aug-cc-pVDZ. The natural bond orbital (NBO) analysis and atom in molecules (AIM) theory were applied to understand the nature of the interactions. The most stable complex NS1 with an eight-membered cyclic structure contains two O- H· ··O and N-H·· ·O hydrogen bonding interactions. From the values of r(r) at O·· ·H critical points, it can be concluded that the H-boding in eight-membered cyclic NS1 is stronger than other. The elongation of the O-H bond length is caused by the electron-density transfer to the O-H antibonding orbital.

Investigation of hydrogen bonding between nitrosamine and sulfuric acid using Density Functional Theory

University of Applied Science and Technology of Chabahar, Chabahar Free Trad Zone, 9971763444, Iran and International University of Chabahar (IUC), Chabahar, Iran

Ovidius University Annals of Chemistry

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

DFT calculations were performed to analyze those interactions; B3LYP and B3PW91 methods were applied and the following basis sets were used: 6-311++G(2d, 2p),...

Investigation of hydrogen bonding between nitrosamine and sulfuric acid using Density Functional Theory

Publié en ligne: 12 sept. 2014

Pages: 5 - 10

Reçu: 05 août 2013

DOI: https://doi.org/10.2478/auoc-2014-0001

Mots clés
DFT, H-bonding, AIM, NBO, nitrosamine, sulfuric acid

© Ovidius University Press

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Investigation of hydrogen bonding between nitrosamine and sulfuric acid using Density Functional Theory

Publié en ligne: 12 sept. 2014

Pages: 5 - 10

Reçu: 05 août 2013

DOI: https://doi.org/10.2478/auoc-2014-0001

Mots clésDFT, H-bonding, AIM, NBO, nitrosamine, sulfuric acid

© Ovidius University Press

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Mots clés
DFT, H-bonding, AIM, NBO, nitrosamine, sulfuric acid