Results 231 to 240 of about 37,778 (278)

Force-field model for intramolecular radical additions

Journal of Organic Chemistry, 1987
Ce modele permet de prevoir de facon precise la regioselectivite et la stereoselectivite des reactions de cyclisation des radicaux ...
K N Houk
exaly   +2 more sources

Polymer Mechanochromism from Force-Tuned Excited-State Intramolecular Proton Transfer [PDF]

Journal of the American Chemical Society, 2022
Real-time monitoring of strain/stress in polymers is a big challenge to date. Herein, we for the first time report an ESIPT (excited-state intramolecular proton transfer)-based mechanochromic mechanophore (MM).
Zhiyong Ma, Rintje Pieter Sijbesma
exaly   +5 more sources

Inter- and intramolecular potential for the N-formylglycinamide-water system. A comparison between theoretical modeling and empirical force fields [PDF]

Journal of Computational Chemistry, 2003
An intramolecular NEMO potential is presented for the N-formylglycinamide molecule together with an intermolecular potential for the N-formylglycinamide-water system.
JOSÉ Manuel Hermida Ramon
exaly   +4 more sources

Empirical force field models for the transition states of intramolecular Diels-Alder reactions based upon ab initio transition structures [PDF]

Journal of the American Chemical Society, 1992
A quantitative model based upon Allinger's MM2 force field has been devised to calculate the diastereoselectivity of intramolecular Diels-Alder (IDA) reactions. The parameters for the modified MM2 force field were derived whenever possible from ab initio
Laura Raimondi, K N Houk
exaly   +2 more sources

Force spectroscopy of polymers: Studying on intramolecular and intermolecular interactions in single molecular level [PDF]

Polymer, 2008
Single molecule force spectroscopy (SMFS) is a powerful means in studying the intramolecular and intermolecular interactions in polymer and supramolecular systems, thus opening new horizons for nanomechanic chemistry. This feature article concerns mainly
Xi Zhang
exaly   +2 more sources

Dependence of nonadiabatic intramolecular dissociative electron transfers on stereochemistry and driving force [PDF]

Journal of Electroanalytical Chemistry, 2011
: The intramolecular dissociative electron transfer (ET) across donor-bridge-acceptor (D-B-A) systems consisting in a series of trans ring-substituted 4-benzoyloxy-1-methylcyclohexyl bromides in N,N-dimethylformamide has been studied by cyclic ...
Sabrina Antonello, Alfonso Venzo, Flavio Maran   +2 more
exaly   +2 more sources

Intramolecular screening of intermolecular forces

The Journal of Chemical Physics, 1993
By use of nonlocal polarizability densities, we analyze the intramolecular screening of intermolecular fields. For two interacting molecules A and B with weak or negligible charge overlap, we show that the reaction field and the field due to the unperturbed charge distribution of the neighboring molecule are screened identically via the Sternheimer ...
Ying Q. Liang, K. L. C. Hunt
openaire   +1 more source

The conformation of aniline and its intramolecular force

Journal of Molecular Structure: THEOCHEM, 1991
Abstract The greatest possible conjugation energy of aniline arises from the crystal structure rather than from the planar geometry, as far as the whole molecule is concerned. The force pushing the nitrogen frame out of the phenyl ring in order to maintain the greatest possible aromaticity of the phenyl ring arises mainly from the π interaction ...
Zhong Heng Yu, Ming Qian Jiang
openaire   +1 more source

Quantization of Molecules, Inter- and Intramolecular Forces

Physical Review, 1943
In diatomic molecules (e.g., ${\mathrm{P}}_{2}$) the distinction is made between the quantization of the electrons of the atomic cores (${\mathrm{P}}^{5+}$), which is assumed to be the same (${1}^{2}$${2}^{8}$) as in the free atom (P), and of the valence electrons ${3}^{2,2}$(${\mathrm{P}}^{5+}$)${\mathrm{II}}^{2}$(${\mathrm{P}}^{5+}$)${3}^{2,2}$.
Kasimir Fajans, Theodore Berlin
openaire   +1 more source

Enhanced Small-Molecule Assembly through Directional Intramolecular Forces

Organic Letters, 2005
[reaction: see text] Directional intramolecular interactions play a critical role in the self-assembly of donor-sigma-acceptor molecules in solution. Amide functions on the periphery of the tricyclic core stabilize a C3-symmetric monomer conformation by intramolecular hydrogen bonding and dipole-dipole interactions.
Andrew J, Lampkins, Osama, Abdul-Rahim, Hengfeng, Li, Ronald K, Castellano   +3 more
openaire   +2 more sources