Hydrogen–Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist

2006 ◽  
Vol 12 (10) ◽  
pp. 2889-2895 ◽  
Author(s):  
Jordi Poater ◽  
Miquel Solà ◽  
F. Matthias Bickelhaupt
Keyword(s):  
Hydrogen Bonding ◽  
Atoms In Molecules ◽  
Atoms In Molecules Theory

scholarly journals Calculation of Higher Protonation States and of a New Resting State for Vanadium Chloroperoxidase Using QM/MM, with an Atom-in-Molecules Analysis

2020 ◽  
Author(s):  
Gregory Anderson ◽  
Raghu Nath Behera ◽  
Ravi V. Gomatam
Keyword(s):  
Hydrogen Bonding ◽  
Electronic Structure ◽  
Resting State ◽  
Natural Bond Orbital ◽  
Atoms In Molecules ◽  
Aim Analysis ◽  
Neutral Ph

<p></p><p><b>ABSTRACT</b>. <a></a><a></a><a>Earlier QM/MM studies of the resting state of vanadium chloroperoxidase (VCPO) focused on the diprotonated states of the vanadate cofactor. Herein, we report a new extensive QM/MM study that includes the tri- and quadprotonated states of VCPO at neutral pH. We identify certain di- and triprotonated states as being candidates for the resting state based on a comparison of relative energies. The quadprotonated states as well as some of the triprotonated states are ruled out as the resting state. An Atoms-in-Molecules (AIM) analysis of the complex hydrogen bonding around the vanadate cofactor helps to explain the relative energies of the protonation states considered herein, and it also indicates new hydrogen bonding which has not been recognized previously. A Natural Bond Orbital (NBO) study is presented to give a better understanding of the electronic structure of the vanadate co-factor.</a></p><br><p></p>

Hydrogen bonding in acetylacetaldehyde: Theoretical insights from the theory of atoms in molecules

2009 ◽  
Vol 109 (7) ◽  
pp. 1505-1514 ◽  
Author(s):  
A. Nowroozi ◽  
A. F. Jalbout ◽  
H. Roohi ◽  
E. Khalilinia ◽  
M. Sadeghi ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Atoms In Molecules

An implementation of the atoms in molecules theory to the FPLAPW method

2002 ◽  
Vol 143 (3) ◽  
pp. 199-212 ◽  
Author(s):  
Yosslen Aray ◽  
Jesus Rodriguez ◽  
David Vega
Keyword(s):  
Atoms In Molecules ◽  
Atoms In Molecules Theory

Hydrogen bonding, halogen bonding and lithium bonding: an atoms in molecules and natural bond orbital perspective towards conservation of total bond order, inter- and intra-molecular bonding

2014 ◽  
Vol 16 (42) ◽  
pp. 22935-22952 ◽  
Author(s):  
Abhishek Shahi ◽  
Elangannan Arunan
Keyword(s):  
Hydrogen Bonding ◽  
Bond Order ◽  
Natural Bond Orbital ◽  
Halogen Bonding ◽  
Atoms In Molecules ◽  
Lithium Bonding ◽  
Intermolecular Bonding ◽  
Molecular Bonding

In D–X⋯A bonding (X = H/Cl/Li), there is a conservation of bond order that includes both ionicity and covalency in both D–X and X⋯A bonds. This should be applicable to any atom X involved in intermolecular bonding.

Hydrogen Bonding without Borders:  An Atoms-in-Molecules Perspective

2006 ◽  
Vol 110 (10) ◽  
pp. 3349-3351 ◽  
Author(s):  
R. Parthasarathi ◽  
V. Subramanian ◽  
N. Sathyamurthy
Keyword(s):  
Hydrogen Bonding ◽  
Atoms In Molecules

scholarly journals Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM

Molecules ◽  
2019 ◽  
Vol 24 (16) ◽  
pp. 2875 ◽  
Author(s):  
Shuman Li ◽  
Tianlv Xu ◽  
Tanja van Mourik ◽  
Herbert Früchtl ◽  
Steven R. Kirk ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Quantum Theory ◽  
Relativistic Effects ◽  
Halogen Bonding ◽  
Atomic Mass ◽  
Atoms In Molecules ◽  
Next Generation ◽  
Bond Path ◽  
Chemical Character ◽  
Effective Core Potentials

Next-generation quantum theory of atoms in molecules (QTAIM) was used to investigate the competition between hydrogen bonding and halogen bonding for the recently proposed (Y = Br, I, At)/halogenabenzene/NH3 complex. Differences between using the SR-ZORA Hamiltonian and effective core potentials (ECPs) to account for relativistic effects with increased atomic mass demonstrated that next-generation QTAIM is a much more responsive tool than conventional QTAIM. Subtle details of the competition between halogen bonding and hydrogen bonding were observed, indicating a mixed chemical character shown in the 3-D paths constructed from the bond-path framework set B. In addition, the use of SR-ZORA reduced or entirely removed spurious features of B on the site of the halogen atoms.

Higher Protonation States of Vanadium Chloroperoxidase: A QM/MM Study with an Atom-in-Molecules Analysis

2018 ◽  
Author(s):  
Gregory Anderson ◽  
Raghu Nath Behera ◽  
Ravi V. Gomatam
Keyword(s):  
Hydrogen Bonding ◽  
Resting State ◽  
Natural Bond Orbital ◽  
Atoms In Molecules ◽  
Large Decrease

<p><a>Earlier QM/MM studies of the resting state of vanadium chloroperoxidase (VCPO) focused on the diprotonated forms of the vanadate cofactor. But recent arguments have been made that vanadate is in a quadprotonated form at pH 6.3. In this regard, an extensive QM/MM study on various possible protonation states of VCPO has been carried out. A large decrease in energy (about 200 kcal/mol per additional proton) has been found while going from mono-, di-, tri- to quad- protonated states. Separate QM studies on the isolated cofactor shows a similar trend in energies for different protonation states. A natural bond orbital (NBO) study shows extensive delocalization in quadprotonated states, and an Atoms-in-Molecules (AIM) study predicts some important hydrogen bonding not reported earlier.</a></p>

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