A new approach on diminutive effects for non-covalent interactions: fused bicyclic hydrogen-bonded complexes of hypohalous acids with fluoromethanol

Zabardasti, Abedien; Sharifi-Rad, Abdolhossein

doi:10.1080/00268976.2016.1232445

Cited by 3 publications

(1 citation statement)

References 51 publications

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“…In contrast, in HB interactions, the O and N atoms of HY acted as HBA and C-H (Ortho and Meta) of the pentagonal base of the C 4 B 2 H 6 acted as HBD. 41,42 3.5 HOMO-LUMO analysis HOMO and LUMO are very important parameters [35][36][37] for chemical reactions. One can determine the way the molecule interacts with other species.…”

Section: Clustermentioning

confidence: 99%

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

Zare

Zabardasti

2017

J Chem Sci

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Quantum chemical calculations at the MP2/6-311++G(2d,2p) level of theory were used to examine the complexes resulting from the interactions between C 4 B 2 H 6 and HY Lewis bases (HY = NH 3 , H 2 O, and CH 3 OH molecules). Four different directional geometries could be obtained for C 4 B 2 H 6-HY complexes.The complexes with conformation A had (B11-H12• • • H-Y) dihydrogen bond and C-H meta. . .YH hydrogen bond interactions. In structure B, HY from the pentagonal basal plane interacted with carborane molecule. In conformation C, HY had DHB and HB interactions with peripheral B-H and C-H ortho bonds of the carborane backbone. Finally, conformation D had only hydrogen bond interaction between HY with C-H meta bonds of the C 4 B 2 H 6. Among all the complexes resulting from the interaction of HY with C 4 B 2 H 6 , the greatest interaction energy belonged to the complexes with configurations B. The Bader's Quantum Theory of Atoms in Molecules (QTAIM) was used to analyze the optimized complexes. Molecular electrostatic potentials (MEP), vibrational frequencies and molecular energies (HOMO and LUMO) were also calculated for these clusters.

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Section: Clustermentioning

confidence: 99%

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

Zare

Zabardasti

2017

J Chem Sci

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Theoretical study of intermolecular interactions in FH⋯C 4 B 2 H 6 ⋯X clusters (X = H 2 O, CH 3 OH, NH 3 , O 2 , N 2 , HCN, CO, NO and CO 2 )

Zare

Zabardasti

Kakanejadifard

2017

Computational and Theoretical Chemistry

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The B3 triangle faces of B6H62− as the preferred electron donor sites for successive interactions with HF in B6H6(HF)2– complexes (n = 1–8)

Zabardasti

Salehnassaj

2019

Polyhedron

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A new approach on diminutive effects for non-covalent interactions: fused bicyclic hydrogen-bonded complexes of hypohalous acids with fluoromethanol

Cited by 3 publications

References 51 publications

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

Theoretical study of intermolecular interactions in FH⋯C 4 B 2 H 6 ⋯X clusters (X = H 2 O, CH 3 OH, NH 3 , O 2 , N 2 , HCN, CO, NO and CO 2 )

The B3 triangle faces of B6H62− as the preferred electron donor sites for successive interactions with HF in B6H6(HF)2– complexes (n = 1–8)

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A new approach on diminutive effects for non-covalent interactions: fused bicyclic hydrogen-bonded complexes of hypohalous acids with fluoromethanol

Cited by 3 publications

References 51 publications

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

The noncovalent complexes of nido- $$\mathbf{C}_{4}{} \mathbf{B}_{2}{} \mathbf{H}_{6}$$ C 4 B 2

Theoretical study of intermolecular interactions in FH⋯C 4 B 2 H 6 ⋯X clusters (X = H 2 O, CH 3 OH, NH 3 , O 2 , N 2 , HCN, CO, NO and CO 2 )

The B3 triangle faces of B6H62− as the preferred electron donor sites for successive interactions with HF in B6H6(HF)2– complexes (n = 1–8)

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The B3 triangle faces of B6H62− as the preferred electron donor sites for successive interactions with HF in B6H6(HF)2– complexes (n = 1–8)