Theoretical insights into the π-hole interactions in the complexes containing triphosphorus hydride (P3H3) and its derivatives

2017 ◽  
Vol 73 (2) ◽  
pp. 195-202 ◽  
Author(s):  
Yuehong Wang ◽  
Xiaoyan Li ◽  
Yanli Zeng ◽  
Lingpeng Meng ◽  
Xueying Zhang
Keyword(s):  
Hydrogen Bond ◽  
Electrostatic Potential ◽  
Mutual Influence ◽  
Closed Shell ◽  
Noncovalent Interaction ◽  
Electrostatic Energy ◽  
Energy Term ◽  
Enhancing Effect ◽  
Positive Electrostatic Potential ◽  
Hole Interaction

The π-hole of triphosphorus hydride (P3H3) and its derivativesZ3X3(Z= P, As;X= H, F, Cl, Br) was discovered and analyzed. MP2/aug-cc-pVDZ calculations were performed on the π-hole interactions in the HCN...Z3X3complexes and the mutual influence between π-hole interactions and the hydrogen bond in the HCN...HCN...Z3X3and HCN...Z3X3...HCN complexes studied. The π-hole interaction belongs to the typical closed-shell noncovalent interaction. The linear relationship was found between the most positive electrostatic potential of the π-hole (VS,max) and the interaction energy. Moreover, theVS,maxof the π-hole was also found to be linearly correlated to the electrostatic energy term, indicating the important contribution of the electrostatic energy term to the π-hole interaction. There is positive cooperativity between the π-hole interaction and the hydrogen bond in the termolecular complexes. The π-hole interaction has a greater influence on the hydrogen bond thanvice versa. The mutual enhancing effect between the π-hole interaction and the hydrogen bond in the HCN...HCN...Z3X3complexes is greater than that in the HCN...Z3X3...HCN complexes.

Insight into structure, stability and hydrogen bond in complexes of guanine and thymine at the molecular level using computational chemical method

2021 ◽  
Vol 11 (1) ◽  
pp. 127-134
Author(s):  
Nhung Ngo Thi Hong ◽  
Huong Dau Thi Thu ◽  
Trung Nguyen Tien
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Energy Surface ◽  
Covalent Bond ◽  
Electrostatic Energy ◽  
Substantial Contribution ◽  
Structure Stability ◽  
Dispersion Terms ◽  
Insight Into

Nine stable structures of complexes formed by interaction of guanine with thymine were located on potential energy surface at B3LYP/6-311++G(2d,2p). The complexes are quite stable with interaction energy from -5,8 to -17,7 kcal.mol-1. Strength of complexes are contributed by hydrogen bonds, in which a pivotal role of N−H×××O/N overcoming C−H×××O/N hydrogen bond, up to to 3.5 times, determines stabilization of complexes investigated. It is found that polarity of N/C−H covalent bond over proton affinity of N/O site governs stability of hydrogen bond in the complexes. The obtained results show that the N/C−H×××O/N red-shifting hydrogen bonds occur in all complexes, and a larger magnitude of an elongation of N−H compared C-H bond length accompanied by a decrease of its stretching frequency is detected in the N/C−H×××O/N hydrogen bond upon complexation. The SAPT2+ analysis indicates the substantial contribution of attractive electrostatic energy versus the induction and dispersion terms in stabilizing the complexes.

The Electrostatic Potential at Atomic Sites as a Reactivity Index in the Hydrogen Bond Formation

ChemInform ◽  
2003 ◽  
Vol 34 (47) ◽  
Author(s):  
B. Galabov ◽  
P. Bobadova-Parvanova ◽  
S. Ilieva ◽  
V. Dimitrova
Keyword(s):  
Hydrogen Bond ◽  
Electrostatic Potential ◽  
Bond Formation ◽  
Reactivity Index ◽  
Hydrogen Bond Formation

Molecular Tuning of the Closed Shell C–H···F–C Hydrogen Bond

2013 ◽  
Vol 117 (34) ◽  
pp. 8256-8262 ◽  
Author(s):  
Norman Lu ◽  
Rebecca M. Ley ◽  
Charles E. Cotton ◽  
Wei-Cheng Chung ◽  
Joseph S. Francisco ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Closed Shell

Halogen bonds as a tool in the design of high energetic materials: evidence from crystal structures and quantum chemical calculations

CrystEngComm ◽  
2021 ◽  
Author(s):  
Aleksandra B. Đunović ◽  
Dušan Ž Veljković
Keyword(s):  
Crystal Structures ◽  
Quantum Chemical Calculations ◽  
Electrostatic Potential ◽  
Energetic Materials ◽  
Quantum Chemical ◽  
Central Area ◽  
Molecular Surface ◽  
Halogen Bonds ◽  
Positive Electrostatic Potential

Positive electrostatic potential over the central area of the molecular surface is one of the main characteristics of high energetic materials (HEM) that determines their sensitivity towards detonation. The influence...

scholarly journals σ-Holes vs. Buildups of Electronic Density on the Extensions of Bonds to Halogen Atoms

Inorganics ◽  
2019 ◽  
Vol 7 (6) ◽  
pp. 71 ◽  
Author(s):  
Peter Politzer ◽  
Jane S. Murray
Keyword(s):  
Electrostatic Potential ◽  
Local Minimum ◽  
Halogen Atom ◽  
Local Maximum ◽  
Outer Side ◽  
Electronic Density ◽  
Halogen Atoms ◽  
Positive Electrostatic Potential

Our discussion focuses upon three possible features that a bonded halogen atom may exhibit on its outer side, on the extension of the bond. These are (1) a region of lower electronic density (a σ-hole) accompanied by a positive electrostatic potential with a local maximum, (2) a region of lower electronic density (a σ-hole) accompanied by a negative electrostatic potential that also has a local maximum, and (3) a buildup of electronic density accompanied by a negative electrostatic potential that has a local minimum. In the last case, there is no σ-hole. We show that for diatomic halides and halogen-substituted hydrides, the signs and magnitudes of these maxima and minima can be expressed quite well in terms of the differences in the electronegativities of the halogen atoms and their bonding partners, and the polarizabilities of both. We suggest that the buildup of electronic density and absence of a σ-hole on the extension of the bond to the halogen may be an operational indication of ionicity.

Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes

2019 ◽  
Vol 48 (43) ◽  
pp. 16222-16232 ◽  
Author(s):  
Ivan Kodrin ◽  
Mladen Borovina ◽  
Luka Šmital ◽  
Jesús Valdés-Martínez ◽  
Christer B. Aakeröy ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Coordination Complexes ◽  
Hydrogen Bond Acceptor

Molecular electrostatic potential values (MEP) at competing hydrogen-bond acceptor sites provided guidelines for predicting supramolecular connectivity in a set of Cu(ii) acac-based complexes.

DISTRIBUTION OF ELECTROLYTES WITH EXCLUDED VOLUME AROUND A CHARGED DNA MOLECULE

1993 ◽  
Vol 07 (07) ◽  
pp. 483-490 ◽  
Author(s):  
F. W. WIEGEL ◽  
P. STRATING ◽  
A. E. GARCÍA
Keyword(s):  
Thermal Energy ◽  
Electrostatic Potential ◽  
Thermal Equilibrium ◽  
Electrostatic Energy ◽  
Excluded Volume ◽  
Finite Region ◽  
Stern Layer ◽  
Dna Molecule ◽  
Main Effects ◽  
Charged Cylinder

In this paper we evaluate the distribution of ions around a charged cylinder, in thermal equilibrium, taking into account the main effects of the excluded volume of the counterions. The cylinder is a model of a DNA molecule. There are major corrections to the standard Gouy-Chapman theory when the electrostatic energy due to the charge of the cylinder is large as compared to the thermal energy. The concentration shows a distinct saturation effect over a finite region, which may be interpreted as the Stern layer of immobilized ions. The known saturation of the electrostatic potential at the surface of the cylinder is removed.

Competition between hydrogen bond and σ-hole interaction in SCS-HArF and SeCSe-HArF complexes

2012 ◽  
Vol 110 (23) ◽  
pp. 2969-2975 ◽  
Author(s):  
Jun-Ling Zhao ◽  
Qing-Zhong Li ◽  
Zhen-Bo Liu ◽  
Wen-Zuo Li ◽  
Jian-Bo Cheng
Keyword(s):  
Hydrogen Bond ◽  
Hole Interaction
Sign in / Sign up

Export Citation Format

Share Document