NDLI: Ab initio and DFT conformational study on nitrosamine (H$_{2}$N–N=O) and N-Nitrosodimethylamine [(CH$_{3}$)$

Content Provider	Springer Nature Link
Author	do Monte, Silmar A. Ventura, Elizete da Costa, Tamires F. Santana, Sidney R.
Copyright Year	2010
Abstract	Ab initio and DFT calculations have been performed to characterize some ground state structures of the title molecules. Relative energies, rotational barriers, NBO charges, and dipole moments (µ) have been calculated and analyzed. It has been confirmed that only highly correlated methods (e.g., CCSD) are able to yield the non-planar structure as a minimum, for the H$_{2}$NNO molecule. On the other hand, all computational levels here employed are able to yield a planar C$_{2}$NNO frame for the (CH$_{3}$)$_{2}$NNO as a minimum. Important correlations between atomic charges and bond distances are discussed. Replacement of H by methyl group increases the rotational barrier and µ values by at least 3 kcal/mol and 0.4 D, respectively. The largest µ values are obtained for the structures in which the nitrogen lone pair is parallel to the NO group π system, and are consistent with a larger contribution of a dipolar resonance structure.The dipole moments, NBO charges, geometries, and relative energies of these structures have been compared, at B3LYP, MP2, and CCSD levels.
Starting Page	497
Ending Page	507
Page Count	11
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	22
Issue Number	3
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2010-12-29
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Nitrosamine Structure Ab initio DFT Physical Chemistry Computer Applications in Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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

Ab initio and DFT conformational study on N-nitrosodiethylamine, (C2H5)2N-N=O

Conformational preferences of RCH$_{2}$CH$_{2}$CN (R = CH$_{3}$, F, Cl) cyanides and their corresponding isocyanides

Theoretical study on the substitution reactions of fluorosilylenoid H$_{2}$SiLiF with SiH$_{3}$XH$_{ n−1}$ (X = F, Cl, Br, O, N; n = 1, 1, 1, 2, 3)

Theoretical study on H$_{2}$ elimination pathways of silylenoid H$_{2}$SiLiF with CH$_{4}$, NH$_{3}$, H$_{2}$O, HF, SiH$_{4}$, PH$_{3}$, H$_{2}$S, and HCl

Ab initio study of NH$_{3}$ and H$_{2}$O adsorption on pristine and Na-doped MgO nanotubes

DFT, AIM, and NBO study of the interaction of simple and sulfur-doped graphenes with molecular halogens, CH$_{3}$OH, CH$_{3}$SH, H$_{2}$O, and H$_{2}$S

Synthesis and Crystal Structure of a New Copper–PMIDA Compound (H$_{4}$PMIDA=H$_{2}$O$_{3}$PCH$_{2}$N(CH$_{2}$CO$_{2}$H)$_{2}$)

Structure, stability and dissociation of silanitriles RSiN (R = H$_{2}$B, H$_{2}$N, H$_{2}$P)

Conformational study of 3β,16β-dihydroxyfriedelane by NMR and ab initio calculations

Ab initio and DFT conformational study on nitrosamine (H$_{2}$N–N=O) and N-Nitrosodimethylamine [(CH$_{3}$)$_{2}$N–N=O]

Similar Documents

Ab initio and DFT conformational study on N-nitrosodiethylamine, (C2H5)2N-N=O

Conformational preferences of RCH$_{2}$CH$_{2}$CN (R = CH$_{3}$, F, Cl) cyanides and their corresponding isocyanides

Theoretical study on the substitution reactions of fluorosilylenoid H$_{2}$SiLiF with SiH$_{3}$XH$_{ n−1}$ (X = F, Cl, Br, O, N; n = 1, 1, 1, 2, 3)

Theoretical study on H$_{2}$ elimination pathways of silylenoid H$_{2}$SiLiF with CH$_{4}$, NH$_{3}$, H$_{2}$O, HF, SiH$_{4}$, PH$_{3}$, H$_{2}$S, and HCl

Ab initio study of NH$_{3}$ and H$_{2}$O adsorption on pristine and Na-doped MgO nanotubes

DFT, AIM, and NBO study of the interaction of simple and sulfur-doped graphenes with molecular halogens, CH$_{3}$OH, CH$_{3}$SH, H$_{2}$O, and H$_{2}$S

Synthesis and Crystal Structure of a New Copper–PMIDA Compound (H$_{4}$PMIDA=H$_{2}$O$_{3}$PCH$_{2}$N(CH$_{2}$CO$_{2}$H)$_{2}$)

Structure, stability and dissociation of silanitriles RSiN (R = H$_{2}$B, H$_{2}$N, H$_{2}$P)

Conformational study of 3β,16β-dihydroxyfriedelane by NMR and ab initio calculations

Ab initio and DFT conformational study on nitrosamine (H$_{2}$N–N=O) and N-Nitrosodimethylamine [(CH$_{3}$)$_{2}$N–N=O]