Isolation, identification, relative configuration and conformational analysis of loliolide by GIAO-HDFT 1H and 13C NMR chemical shifts calculations
In this paper by combining GIAO-B3PW91/cc-pVDZ//B3PW91/cc-pVDZ chemical shifts (1H
and 13C) calculation scaling factor protocols with NMR experimental data was supported …
and 13C) calculation scaling factor protocols with NMR experimental data was supported …
Carbocations
RA McClelland - … 2011: An annual survey covering the …, 2014 - Wiley Online Library
Due to the extremely weak nucleophilicity of the carborane anion, carborane acids protonate
organic compounds, providing stable carbocation salts. This chapter begins with …
organic compounds, providing stable carbocation salts. This chapter begins with …
Aromatic Substitution
MR Crampton - … Reaction Mechanisms· 2017: An annual survey …, 2020 - Wiley Online Library
Summary This Chapter Contains Sections titled: Introduction General Nucleophilic
Substitution The S NAr Mechanism Meisenheimer and Related Complexes Benzyne and …
Substitution The S NAr Mechanism Meisenheimer and Related Complexes Benzyne and …
Modeling of structure-property relationships of polymerizable surfactants with antimicrobial activity
Featured Application Some of the investigated ammonium salts were used as surfactants in
the antimicrobial coating of commercial membranes. The correlations between the structures …
the antimicrobial coating of commercial membranes. The correlations between the structures …
Tryptanthrin (indolo [2, 1-b] quinazoline-6, 12-dione) Isolation from Leaves of Couroupita guianensis and Its Characterization by NMR Experimental and GIAO-DFT …
FLP Costa, SBO Fernandes, CE Fingolo… - Journal of …, 2017 - ingentaconnect.com
In this paper, we report the first time isolation of tryptanthrin from leaves of Couroupita
guianensis and its structural assignment by 13C NMR chemical shift calculations and …
guianensis and its structural assignment by 13C NMR chemical shift calculations and …
Chemical shielding of doped nitrogen on C20 cage and bowl fullerenes
FR Nikmaram, A Khoddamzadeh - Journal of Structural Chemistry, 2017 - Springer
Abstract The C 20 (cage), C 20 (bowl), C 20 H 10 (bowl) fullerene structures and their
nitrogen doped derivatives such as C 20 NH (cage), C 20 NH (bowl), C 20 H 10 N (bowl), C …
nitrogen doped derivatives such as C 20 NH (cage), C 20 NH (bowl), C 20 H 10 N (bowl), C …
High Cost-Effectiveness Ratio: GIAO-MPW1PW91/6-31G (d)//MPW1PW91/6-31G (d) Scaling Factor for 13C Nuclear Magnetic Resonance Chemical Shifts Calculation
F Luiz Paranhos Costa… - Journal of …, 2014 - ingentaconnect.com
In this paper, we present a GIAO-HDFT universal scaling factor and a linear regression
comparative study, in which we intent to investigate the ability of GIAO-MPW1PW91/6-31G …
comparative study, in which we intent to investigate the ability of GIAO-MPW1PW91/6-31G …
High Cost-Effectiveness Ratio: GIAO-mPW1PW91/6-31 G (d)//PM7 Scaling Factor for 13C NMR Chemical Shifts Calculation
FL Paranhos Costa… - Journal of …, 2015 - ingentaconnect.com
In this paper, we present a GIAO-HDFT universal scaling factor and a linear regression
comparative study, in which we intent to investigate the ability of GIAO-mPW1PW91/6-31G …
comparative study, in which we intent to investigate the ability of GIAO-mPW1PW91/6-31G …
[PDF][PDF] Theoretical Study of Hydrotreating Process in Small Heterocyclic Rings
M Hafied - Asian Journal of Chemistry, 2016 - academia.edu
A theoretical investigation has been made by use of DFT-B3lyp/cc-pvdz calculation levels, to
clarify at the atomic scale of the hydrotreating process which depends on the removal of …
clarify at the atomic scale of the hydrotreating process which depends on the removal of …
Monte Carlo Simulation and GIAO-HDFT NMR Chemical Shifts Calculations for Supporting the Identification of a Natural Terpenoid
FLP Costa, SB de Oliveira Fernandes… - Quantum …, 2016 - ingentaconnect.com
In this paper by combining GIAO-B3PW91/cc-pVDZ//B3PW91/cc-pVDZ chemical shifts (1H
and 13C) calculation scaling factor protocols with NMR experimental data was supported …
and 13C) calculation scaling factor protocols with NMR experimental data was supported …