ExcelAutomat 1.4: generation of supporting information

Autor: Jalal Z. A. Laloo, Nandini Savoo, Lydia Rhyman, Ponnadurai Ramasami

Publikováno v: Pure and Applied Chemistry. 94:819-828

Quantum chemical computations generate output files with data. The processing of these data generates results which are presented in a target document, such as a manuscript or supporting information (SI). Several tools and techniques can be employed

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::1b110b7a73893b2389e4c5e7257f15df
https://doi.org/10.1515/pac-2022-0102

ExcelAutomat 1.3: Fragment analysis based on the distortion/interaction-activation strain model

Autor: Nassirah Laloo, Jalal Z. A. Laloo, Nandini Savoo, Ponnadurai Ramasami, Lydia Rhyman

Publikováno v: Journal of Computational Chemistry. 40:619-624

The distortion/interaction-activation strain model (D/I-ASM), a fragment analysis method, is applied to study the structure-reactivity relationship in reactions. The application of D/I-ASM involves the generation of input files for points along a rea

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b815356f8d876a6620879a011625488e
https://doi.org/10.1002/jcc.25546

Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects

Autor: F. Matthias Bickelhaupt, Abel de Cózar, Ponnadurai Ramasami, Lydia Rhyman, Jalal Z. A. Laloo

Publikováno v: Chemistry : a European Journal, 22, 4431-4439
Laloo, I Z A, Rhyman, L, Ramasami, P, Bickelhaupt, F M & de Cozar, A 2016, ' Ion-Pair S N 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects ', Chemistry: A European Journal, vol. 22, no. 13, pp. 4431-4439 . https://doi.org/10.1002/chem.201504456
Chemistry : a European Journal, 22, 13, pp. 4431-4439
Chemistry: A European Journal, 22(13), 4431-4439. Wiley-VCH Verlag

The ion-pair SN 2 reactions of model systems MnF(n-1) +CH3Cl(M(+) =Li(+), Na(+), K(+), and MgCl(+); n=0, 1) have been quantum chemically explored by using DFT at the OLYP/6-31++G(d,p) level. The purpose of this study is threefold: 1) to elucidate how

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f25f96db7321921bea169293bd935257
https://doi.org/10.1002/chem.201504456

Ion-Pair S(N)2 Reaction of OH- and CH3Cl: Activation Strain Analyses of Counterion and Solvent Effects

Autor: Lydia Rhyman, Ponnadurai Ramasami, Olatz Larrañaga, F. Matthias Bickelhaupt, Jalal Z. A. Laloo, Abel de Cózar

Publikováno v: Chemistry, an Asian Journal, 13, 9, pp. 1138-1147
Chemistry, an Asian Journal, 13, 1138-1147
Laloo, J Z A, Rhyman, L, Larrañaga, O, Ramasami, P, Bickelhaupt, F M & de Cózar, A 2018, ' Ion-Pair S N 2 Reaction of OH − and CH 3 Cl : Activation Strain Analyses of Counterion and Solvent Effects ', Chemistry-An Asian Journal, vol. 13, no. 9, pp. 1138-1147 . https://doi.org/10.1002/asia.201800082
Chemistry-An Asian Journal, 13(9), 1138-1147. John Wiley and Sons Ltd

We have theoretically studied the non-identity SN2 reactions of MnOH(n−1)+CH3Cl (M+=Li+, Na+, K+, and MgCl+; n=0, 1) in the gas phase and in THF solution at the OLYP/6-31++G(d,p) level using polarizable continuum model (PCM) implicit solvation. We

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c60a94634f9cbd736457a5eb24a83222
https://hdl.handle.net/2066/191484

Cover Feature: Ion-Pair SN 2 Reaction of OH− and CH3 Cl: Activation Strain Analyses of Counterion and Solvent Effects (Chem. Asian J. 9/2018)

Autor: Ponnadurai Ramasami, Lydia Rhyman, Olatz Larrañaga, F. Matthias Bickelhaupt, Abel de Cózar, Jalal Z. A. Laloo

Publikováno v: Chemistry - An Asian Journal. 13:1075-1075

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::6d68b3ca99a2f294ebe3e571660806b1
https://doi.org/10.1002/asia.201800314