scholarly journals A Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (MEP)—A Case Study of the HF and BrCN Molecules

Molecules ◽  
2021 ◽  
Vol 26 (19) ◽  
pp. 5924
Author(s):  
Paweł Lipkowski ◽  
Justyna Kozłowska ◽  
Wojciech Bartkowiak
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Cylindrical Symmetry ◽  
Spatial Confinement ◽  
Molecular Systems ◽  
Confining Effect ◽  
Repulsive Potentials ◽  
Preliminary Study

In this theoretical study, we report on the molecular electrostatic potential (MEP) of titled molecules confined by repulsive potentials of cylindrical symmetry mimicking a topology. Our calculations show that the spatial restriction significantly changes the picture of the MEP of molecules in a quantitative and qualitative sense. In particular, the drastic changes in the MEP as a function of the strength of spatial confinement are observed for the BrCN molecule. This preliminary study is the first step in the investigation of the behavior of the MEP of molecular systems under orbital compression.

scholarly journals Look at the Spatial Confining Effect on the Molecular Electrostatic Potential (Mep). A Case Study of the Hf and Brcn Molecules

2021 ◽  
Author(s):  
Paweł Lipkowski ◽  
Justyna Kozłowska ◽  
Wojciech Bartkowiak
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Cylindrical Symmetry ◽  
Spatial Confinement ◽  
Molecular Systems ◽  
Confining Effect ◽  
Repulsive Potentials ◽  
Preliminary Study

In this theoretical study we report on molecular electrostatic potential (MEP) of titled molecules confined by repulsive potentials of cylindrical symmetry mimicking a topology. Our calculations show that the spatial restriction significantly changes the picture of MEP of molecules in quantitative and qualitative sense. In particular, the drastic changes of MEP as a function of the strength of spatial confinement are observed for the BrCN molecule. This preliminary study is the first step in the investigations of the behavior of MEP of molecular systems under the orbital compression.

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

Basis set dependence of the molecular electrostatic potential topography. A case study of substituted benzenes

1995 ◽  
Vol 239 (4-6) ◽  
pp. 273-281 ◽  
Author(s):  
Shridhar R. Gadre ◽  
Sudhir A. Kulkarni ◽  
C.H. Suresh ◽  
Indira H. Shrivastava
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Basis Set ◽  
Substituted Benzenes

Theoretical Study on Molecular Electrostatic Potential of C78

2007 ◽  
Vol 25 (2) ◽  
pp. 210-214 ◽  
Author(s):  
Donglai Wang ◽  
Hongtao Shen ◽  
Yuchun Zhai
Keyword(s):  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study

A Model Theoretical Study for Alkylation in Benzimidazoles: ab initio Electrostatic Potentials

1979 ◽  
Vol 32 (1) ◽  
pp. 11 ◽  
Author(s):  
AL Hinde ◽  
L Radom ◽  
M Rasmussen
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Molecular Orbital Theory ◽  
Frontier Orbital ◽  
Orbital Theory ◽  
Controlled Processes

Ab initio molecular orbital theory is used to study the protonation of benzimidazole anions. Both kinetically and thermodynamically controlled processes are considered for the unsubstituted and for NH2, NO2 and CN substituted systems. Extensive use is made of molecular electrostatic potential (m.e.p.) maps to predict kinetically preferred sites of protonation. Predictions made on this basis are consistent with experimental data on alkylation of these and closely related systems. In contrast, other approaches based on theoretical charges or frontier orbital coefficients do not correlate well with the experimental results.

scholarly journals Changes of Walking Activity During the First Cycle Phases of COVID-19 Pandemic: A Case Study of Seoul, Korea

2021 ◽  
pp. 193758672110265
Author(s):  
Youngjun Park ◽  
Haekwon Chung ◽  
Sohyun Park
Keyword(s):  
Public Health ◽  
Physical Inactivity ◽  
Voluntary Participation ◽  
Walking Activity ◽  
Significant Difference ◽  
Before And After ◽  
Acceleration And Deceleration ◽  
Preliminary Study ◽  
The Government

Aim: This study explores the changes in regular walking activities during the phases of the pandemic. Background: With the spread of COVID-19 transmission, people are refraining from going out, reducing their physical activity. In South Korea, COVID-19 broke out in the 4th week of 2020 and experienced the first cycle phases of the pandemic, such as outbreak, widespread, and decline. In response to the pandemic, the government encouraged voluntary participation in social distancing campaigns, and people reduced their outside activities. Methods: This article examines the decrease and increase of the Prevalence of Regular Walking (≥30 min of moderate walking a day, on ≥5 days a week) by the COVID-19 phases. This study is based on weekly walking data for 15 weeks in 2020, via the smartphone healthcare app, which is managed by 25 public health offices of the Seoul government. Results: According to the findings, the level of prevalence of regular walking (PRW) has a significant difference before and after the outbreak, and every interval of the four-stage COVID-19 phases, that is, pre-pandemic, initiation, acceleration, and deceleration. The level of PRW sharply decreased during initiation and acceleration intervals. In the deceleration interval of COVID-19, the PRW kept increasing, but it has not yet reached the same level as the previous year when the COVID-19 did not exist. Conclusions: As a preliminary study, this study explains empirically how COVID-19 changed PRW in Seoul. It would be helpful to enhance our understanding of the changes in physical inactivity in the pandemic period.

Sign in / Sign up

Export Citation Format

Share Document