NDLI: Solvent effects on the nitrogen NMR chemical shifts in 1-methylazoles

Content Provider	Royal Society of Chemistry (RSC)
Author	Woliński, Krzysztof Brzyska, Agnieszka Borowski, Piotr
Copyright Year	2015
Abstract	We have investigated solvent effect on the nitrogen chemical shifts in a series of 1-methylazoles. The detailed results for 1-methylazoles – systems containing one (1-methylpyrrole), two (diazoles), three (triazoles) and four (tetrazoles) nitrogen atoms in the heteroaromatic ring – have been presented. We have examined twenty six popular DFT functionals to calculate the nitrogen magnetic shielding constants in the gas phase and 12 different solvents within the conductor-like screening model (COSMO) and the explicit solvation model (ESM), as well as their combination (ESM + COSMO) in the case of water solutions. The vibrational corrections for the analyzed systems have been also reported. Additionally, the solvent effect on the nitrogen chemical shifts has been analyzed in terms of its direct and indirect contributions. Our theoretical vibrationally corrected results properly reproduce the experimental data. In the calculations of N NMR chemical shifts, the best results were achieved with the B97-2 functional with the mean absolute error as small as 3 ppm for a range exceeding 270 ppm in the tested azole systems.
Starting Page	9627
Ending Page	9640
Page Count	14
File Format	HTM / HTML PDF
ISSN	11440546
Volume Number	39
Issue Number	12
Journal	New Journal of Chemistry
DOI	10.1039/c5nj01889g
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Electronic warfare support measures Azole Solvation Aromaticity Nuclear magnetic resonance COSMO Nitrogen Solvent ESM
Content Type	Text
Resource Type	Article
Subject	Chemistry Materials Chemistry Catalysis

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

Study of hydrogen bonding and solvent polarity effects on the nitrogen NMR shieldings of N,N‐dimethylacetamidine

Solvent effects on the nitrogen NMR shieldings of 3-methylsydnone and ab initio calculations of the shieldings including related oxazole and oxadiazole systems†

Substituent-Induced1H Chemical Shifts of 3-Substituted Camphors

Solvent effects on 15N NMR coordination shifts.

37,35Cl isotope effects on 19F and 13C chemical shifts of chlorofluoro‐ and hydrochlorofluorocarbons

Quantum-chemical calculations of NMR chemical shifts of organic molecules: VIII. Solvation effects on $^{15}$N NMR chemical shifts of nitrogen-containing heterocycles

Nitrogen NMR shieldings of nitroalkanes as a structural and conformational probe†

Solvation spectra. Part 44.—Nuclear magnetic resonance study of binary solvent mixtures: water structural effects

Experimental and Theoretical Study of the Ethoxy Group Conformational Effect on 13C Chemical Shifts in Ortho-Substituted Phenetols

Solvent effects on the nitrogen NMR chemical shifts in 1-methylazoles – a theoretical study

Similar Documents

Study of hydrogen bonding and solvent polarity effects on the nitrogen NMR shieldings of N,N‐dimethylacetamidine

Solvent effects on the nitrogen NMR shieldings of 3-methylsydnone and ab initio calculations of the shieldings including related oxazole and oxadiazole systems†

Substituent-Induced1H Chemical Shifts of 3-Substituted Camphors

Solvent effects on 15N NMR coordination shifts.

37,35Cl isotope effects on 19F and 13C chemical shifts of chlorofluoro‐ and hydrochlorofluorocarbons

Quantum-chemical calculations of NMR chemical shifts of organic molecules: VIII. Solvation effects on $^{15}$N NMR chemical shifts of nitrogen-containing heterocycles

Nitrogen NMR shieldings of nitroalkanes as a structural and conformational probe†

Solvation spectra. Part 44.—Nuclear magnetic resonance study of binary solvent mixtures: water structural effects

Experimental and Theoretical Study of the Ethoxy Group Conformational Effect on 13C Chemical Shifts in Ortho-Substituted Phenetols

Solvent effects on the nitrogen NMR chemical shifts in 1-methylazoles – a theoretical study