Why do higher VDEs of superhalogen not ensure improved stabilities of the noble gas hydrides promoted by them? A high-level ab initio case study

2018 ◽  
Vol 149 (6) ◽  
pp. 064301 ◽  
Author(s):  
Jin-Feng Li ◽  
Ru-Fang Zhao ◽  
Xu-Ting Chai ◽  
Fu-Qiang Zhou ◽  
Chao-Chao Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Noble Gas ◽  
High Level

Exploring the structure, bonding and stability of noble gas compounds promoted by superhalogens. A case study on HNgMX3 (Ng = Ar–Rn, M = Be–Ca, X = F–Br) via combined high-level ab initio and DFT calculations

2019 ◽  
Vol 21 (35) ◽  
pp. 19104-19114 ◽  
Author(s):  
Lin-Yu Wu ◽  
Jin-Feng Li ◽  
Ru-Fang Zhao ◽  
Lan Luo ◽  
Yong-Cheng Wang ◽  
...  
Keyword(s):  
Hydrogen Atom ◽  
Dft Calculations ◽  
Ab Initio ◽  
Noble Gas ◽  
High Level ◽  
Ab Initio And Dft

A series of complexes (HNgMX3), formed from superhalogen MX3 (M = Be–Ca and X = F–Br) noble gas (Ar–Rn) and the hydrogen atom, were investigated via combined high-level ab initio and DFT calculations.

Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study

2015 ◽  
Vol 17 (31) ◽  
pp. 20338-20346 ◽  
Author(s):  
Miao-Miao Li ◽  
Jin-Feng Li ◽  
Hongcun Bai ◽  
Yin-Yin Sun ◽  
Jian-Li Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Organic Molecules ◽  
High Level

Polynuclear superhalogens are more effective in regulating the electronic properties of organic molecules based on a high-level ab initio study.

scholarly journals The Halogen-Bond Nature in Noble Gas–Dihalogen Complexes from Scattering Experiments and Ab Initio Calculations

Molecules ◽  
2019 ◽  
Vol 24 (23) ◽  
pp. 4274 ◽  
Author(s):  
Francesca Nunzi ◽  
Benedetta Di Erasmo ◽  
Francesco Tarantelli ◽  
David Cappelletti ◽  
Fernando Pirani
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Halogen Bond ◽  
Noble Gas ◽  
Dynamic Simulations ◽  
Hindered Rotation ◽  
Molecular Beam Scattering ◽  
Definition Of ◽  
High Level ◽  
Selective Formation

In order to clarify the nature of the halogen bond (XB), we considered the prototype noble gas–dihalogen molecule (Ng–X2) systems, focusing on the nature, range, and strength of the interaction. We exploited data gained from molecular beam scattering experiments with the measure of interference effects to obtain a suitable formulation of the interaction potential, with the support of high-level ab initio calculations, and charge displacement analysis. The essential interaction components involved in the Ng–X2 adducts were characterized, pointing at their critical balance in the definition of the XB. Particular emphasis is devoted to the energy stability of the orientational Ng–X2 isomers, the barrier for the X2 hindered rotation, and the influence of the X2 electronic state. The present integrated study returns reliable force fields for molecular dynamic simulations in Ng–X2 complexes that can be extended to systems with increasing complexity and whose properties depend on the selective formation of XB.

scholarly journals The Halogen-Bond Nature in Noble Gas-Dihalogen Complexes from Scattering Experiments and Ab-Initio Calculations

2019 ◽  
Author(s):  
Francesca Nunzi ◽  
Benedetta Di Erasmo ◽  
Francesco Tarantelli ◽  
David Cappelletti ◽  
Fernando Pirani
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Halogen Bond ◽  
Noble Gas ◽  
Hindered Rotation ◽  
Molecular Beam Scattering ◽  
Definition Of ◽  
Dynamics Simulations ◽  
High Level ◽  
Selective Formation

In order to clarify the nature of the halogen bond (XB), we considered the prototype noble gas – dihalogen molecule (Ng-X2) systems, focusing on the nature, range and strength of the interaction. We exploited data gained from molecular beam scattering experiments with the measure of interference effects to obtain a suitable formulation of the interaction potential, with the support of high-level ab initio calculations, and charge displacement analysis. The essential interaction components involved in the Ng-X2 adducts have been characterized, pointing at their critical balance in the definition of the XB. Particular emphasis is devoted to the energy stability of the orientational Ng-X2 isomers, the barrier for the X2 hindered rotation, and the influence of the X2 electronic state. The present integrated study returns reliable force fields for molecular dynamics simulations in Ng-X2 complexes that can be extended to systems with increasing complexity and whose properties depend on the selective formation of XB.

Comment on “Is the regulation of the electronic properties of organic molecules by polynuclear superhalogens more effective than that by mononuclear superhalogens? A high-level ab initio case study” by M.-M. Li, J.-F. Li, H.-C. Bai, Y.-Y. Sun, J.-L. Li and B. Yin, Phys. Chem. Chem. Phys., 2015, 17, 20338

2016 ◽  
Vol 18 (22) ◽  
pp. 15456-15457 ◽  
Author(s):  
Manuel Díaz-Tinoco ◽  
J. V. Ortiz
Keyword(s):  
Green Function ◽  
Ab Initio ◽  
Electronic Properties ◽  
Organic Molecules ◽  
Chem Phys ◽  
Coupled Cluster ◽  
High Level ◽  
Outer Valence ◽  
Phys Chem Chem Phys

The Outer Valence Green Function (OVGF) and coupled-cluster singles and doubles plus approximate triples, or CCSD(T), methods yield similar results for the vertical detachment energies of superhalides.

Are polynuclear superhalogens without halogen atoms probable? A high-level ab initio case study on triple-bridged binuclear anions with cyanide ligands

2014 ◽  
Vol 140 (9) ◽  
pp. 094301 ◽  
Author(s):  
Bing Yin ◽  
Teng Li ◽  
Jin-Feng Li ◽  
Yang Yu ◽  
Jian-Li Li ◽  
...  
Keyword(s):  
Ab Initio ◽  
Halogen Atoms ◽  
Cyanide Ligands ◽  
High Level

Work Life Balance Of Female Crew In The Aviation Industry: A Case Study

GIS Business ◽  
2019 ◽  
Vol 14 (6) ◽  
pp. 206-212
Author(s):  
Dr. D. Shoba ◽  
Dr. G. Suganthi
Keyword(s):  
Family Life ◽  
Work Life ◽  
Work Life Balance ◽  
Aviation Industry ◽  
Life Balance ◽  
International Airport ◽  
Work Pressure ◽  
Women Employees ◽  
High Level

Employees and employers are facing issues in work life balance. It has become a difficult domain now, because the work needs have increased due to an increase in work pressure and complexities in handling the technology. As there are drastic changes in the rules and regulations in the work scenario of the aviation industry, it makes work life balance of employees difficult and set more hurdles. Hence there are many distractions and imbalances in the life of women employees in the aviation industry working across all levels. This work pressure is creating high level of hurdles in maintaining a harmonious job and family life, especially for female aviation employees. Data is collected from 50 female crew members working at Cochin International Airport. The objective of this study is to analyze the work life balance of working females of Cochin International Airport and its influence on their personal and specialized lives. The result of the study shows that the management should frame certain policies which will help employees to have the balance among their personal and expert lives.

Configurational Assignment and Conformational Study of Methylglyoxal Bisdimethylhydrazones Derived from the 2-Ethoxypropenal Precursor

2006 ◽  
Vol 59 (3) ◽  
pp. 211 ◽  
Author(s):  
Leonid B. Krivdin ◽  
Lyudmila I. Larina ◽  
Kirill A. Chernyshev ◽  
Natalia A. Keiko
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Experimental Measurements ◽  
Conformational Study ◽  
Lone Pairs ◽  
Configurational Assignment ◽  
Out Of Plane ◽  
High Level

A configurational assignment of the isomeric methylglyoxal bisdimethylhydrazones derived from the 2-ethoxypropenal precursor has been performed based on experimental measurements and high-level ab initio calculations of 1J(C,C) and 1J(C,H) couplings. The results reveal the marked stereochemical dependence upon the orientation of the lone pairs of both nitrogen atoms in different isomers. Methylglyoxal bisdimethylhydrazone is shown to exist in a mixture of the EE and ZE isomers (ca. 75:25), both of which adopt predominant s-trans conformations with minor (up to 8°) out-of-plane deviations.

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