Shortfall of B3LYP in reproducing NMR JCH couplings in some isomeric epoxy structures with strong stereoelectronic effects : a benchmark study on DFT functionals
author
Adamson, Jasper
Nazarski, Ryszard B.
Jarvet, Jüri
Pehk, Tõnis
Aav, Riina
statement of authorship
Dr. Jasper Adamson, prof. Ryszard B. Nazarski, dr. Jüri Jarvet, dr. Tõnis Pehk, prof. Riina Aav
source
ChemPhysChem
publisher
Wiley-VCH
journal volume number month
vol. 19, 5
year of publication
2018
pages
p. 631-642 : ill
url
https://doi.org/10.1002/cphc.201701125
subject term
konformatsioonianalüüs
tihedusfunktsionaali teooria
spektroskoopia
keyword
conformational analysis
density functional calculations
NMR spectroscopy
oxygen heterocycles
spin–spin coupling constants
ISSN
1439-4235
notes
Bibliogr.: 67 ref
scientific publication
teaduspublikatsioon
classifier
1.1
Scopus
https://www.scopus.com/sourceid/26588
https://www.scopus.com/record/display.uri?eid=2-s2.0-85040666373&origin=inward&txGid=acc32b0dcf9e5d61dce0ecb74f46d1fd
WOS
https://jcr.clarivate.com/jcr-jp/journal-profile?journal=CHEMPHYSCHEM&year=2022
https://www.webofscience.com/wos/woscc/full-record/WOS:000426608900012
category (general)
Physics and astronomy
Füüsika ja astronoomia
Chemistry
Keemia
category (sub)
Physics and astronomy. Atomic and molecular physics, and optics
Füüsika ja astronoomia. Aatomi- ja molekulaarfüüsika ning optika
Chemistry. Physical and theoretical chemistry
Keemia. Füüsikaline ja teoreetiline keemia
quartile
Q2
TalTech department
keemia ja biotehnoloogia instituut
language
inglise
Reserch Group
Supramolecular chemistry research group