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Theoretical study of azido gauche effect and its origin
(Royal Soc Chemistry, Cambridge, 2017)
The strength of the azido gauche effect in 1,2-diazidoethane, N-(2-azidoethyl)ethanamide, (protonated) 2-azidoethanamine and (protonated) 2-azidoethanol and its origin were theoretically studied at the MP2/6-311++G(d,p) ...
Theoretical study of azido gauche effect and its origin
(Royal Soc Chemistry, Cambridge, 2017)
The strength of the azido gauche effect in 1,2-diazidoethane, N-(2-azidoethyl)ethanamide, (protonated) 2-azidoethanamine and (protonated) 2-azidoethanol and its origin were theoretically studied at the MP2/6-311++G(d,p) ...
Cross-linking of highly methoxylated pectin with copper: the specific anion influence
(Royal Soc Chemistry, Cambridge, 2016)
The aim of this work was to investigate the influence of specific anions on the cross-linking process of highly methoxylated pectin using the following copper salts CuSO4; Cu(C2H3O2)(2); CuCl2; and Cu(NO3)(2) wherein the ...
Quantification of the push-pull effect in 2-alkylidene-4-oxothiazolidines by using NMR spectral data and barriers to rotation around the C=C bond
(Royal Soc Chemistry, Cambridge, 2016)
Information about the strength of donor-acceptor interactions in push-pull alkenes is valuable, as this so-called "push-pull effect'' influences their chemical reactivity and dynamic behaviour. In this paper, we discuss ...
Mono BN-substituted analogues of naphthalene: a theoretical analysis of the effect of BN position on stability, aromaticity and frontier orbital energies
(Royal Soc Chemistry, Cambridge, 2018)
All isomeric BN isosteres of naphthalene have been studied theoretically, at the B3LYP/6-311+G(d,p) level, in order to investigate the effect of the BN position in a molecule on relative stability, aromaticity and frontier ...
Mono BN-substituted analogues of naphthalene: a theoretical analysis of the effect of BN position on stability, aromaticity and frontier orbital energies
(Royal Soc Chemistry, Cambridge, 2018)
All isomeric BN isosteres of naphthalene have been studied theoretically, at the B3LYP/6-311+G(d,p) level, in order to investigate the effect of the BN position in a molecule on relative stability, aromaticity and frontier ...