NDLI: Theoretical calculation of polarizability isotope effects

Content Provider	Springer Nature Link
Author	Moncada, Félix Flores More, Roberto Reyes, Andrés
Copyright Year	2017
Abstract	We propose a scheme to estimate hydrogen isotope effects on molecular polarizabilities. This approach combines the any-particle molecular orbital method, in which both electrons and H/D nuclei are described as quantum waves, with the auxiliary density perturbation theory, to calculate analytically the polarizability tensor. We assess the performance of method by calculating the polarizability isotope effect for 20 molecules. A good correlation between theoretical and experimental data is found. Further analysis of the results reveals that the change in the polarizability of a X-H bond upon deuteration decreases as the electronegativity of X increases. Our investigation also reveals that the molecular polarizability isotope effect presents an additive character. Therefore, it can be computed by counting the number of deuterated bonds in the molecule.
Starting Page	1
Ending Page	10
Page Count	10
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	23
Issue Number	3
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2017-02-22
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Isotope effect Polarizability Non-covalent interactions Nuclear orbital Density functional theory Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Organic Chemistry Physical and Theoretical Chemistry Computational Theory and Mathematics Catalysis Inorganic Chemistry Computer Science Applications

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment

Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect

A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids

Stability and electronic properties of 3D covalent organic frameworks

Deformation density components analysis of fullerene-based anti-HIV drugs

Silver- and gold-mediated nucleobase bonding

The role of weak interactions in lignin polymerization

Hydrogen bonds in galactopyranoside and glucopyranoside: a density functional theory study

Structure and electronic properties of (+)-catechin: aqueous solvent effects

Theoretical calculation of polarizability isotope effects

Similar Documents

Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment

Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect

A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids

Stability and electronic properties of 3D covalent organic frameworks

Deformation density components analysis of fullerene-based anti-HIV drugs

Silver- and gold-mediated nucleobase bonding

The role of weak interactions in lignin polymerization

Hydrogen bonds in galactopyranoside and glucopyranoside: a density functional theory study

Structure and electronic properties of (+)-catechin: aqueous solvent effects

Theoretical calculation of polarizability isotope effects