NDLI: The effect of substituents on indirect nuclear spin-spin coupling constants: methan- and ethanimine, methanal- and.

Please wait, while we are loading the content...

The effect of substituents on indirect nuclear spin-spin coupling constants: methan- and ethanimine, methanal- and.

Content Provider	CiteSeerX
Author	Provasi, Patricio F. Aucar, Gustavo A. Sauer, Stephan P. A.
Abstract	Abstract: Ab initio calculations of the spin-spin coupling constants have been carried out for methan- and ethanimine, methanal- and ethanaloxime at the level of the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes (SOPPA(CCSD)) using the aug-cc-pVTZ-J basis sets. Previously we have shown that this method can reproduce quantitatively the coupling constants for methanimine; our new results for methanal- and ethanaloxime agree also very well with the measured couplings. A study of both purely geometrical and substituent effects on all coupling constants in the title compounds is presented. Analyzing the four contributions to the coupling constants we find that the stereoelectronic effect of the nitrogen lone pair on the one-bond C-H and C-C couplings as well as the corresponding effect for the geminal N-H and N-C couplings is affected strongly by the-OH substituent. For the one-bond C-N couplings we observe that the orbital paramagnetic (OP) contribution is comparable to the Fermi Contact (FC) contribution but opposite in sign and that the spin-dipolar (SD) term amounts to between 40 % and 85 % of the total coupling constants. Changes in the total one-bond C-N couplings caused by the-OH substituent are also almost entirely due to SD contribution.
File Format	PDF
Access Restriction	Open
Subject Keyword	Indirect Nuclear Spin-spin Coupling Constant The-oh Substituent Measured Coupling Substituent Effect Fermi Contact N-c Coupling Coupled Cluster Single Second Order Polarization Propagator Approximation Aug-cc-pvtz-j Basis Set Sd Contribution Nitrogen Lone Pair New Result One-bond C-h Term Amount Total Coupling Constant Geminal N-h Orbital Paramagnetic One-bond C-n Coupling Coupling Constant Spin-spin Coupling Constant Total One-bond C-n Coupling Stereoelectronic Effect Double Amplitude C-c Coupling Ethanaloxime Agree Corresponding Effect
Content Type	Text
Resource Type	Article

Central Library (ISO-9001:2015 Certified)
Indian Institute of Technology Kharagpur
Kharagpur, West Bengal, India | PIN - 721302

See location in the Map
03222 282435
Mail: support@ndl.gov.in

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