相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。Controlling the selective synthesis of [2]- and [3]rotaxanes by intermolecular steric hindrance between the macrocyclic hosts
Zecong Ye et al.
CHEMICAL COMMUNICATIONS (2020)
Does the Intra-Atomic Deformation Energy of Interacting Quantum Atoms Represent Steric Energy?
Benjamin C. B. Symons et al.
CHEMISTRYOPEN (2019)
A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl
Paul L. A. Popelier et al.
THEORETICAL CHEMISTRY ACCOUNTS (2019)
Conformational and Stereodynamic Behavior of Five- to Seven-Membered 1-Aryl-2-iminoazacycloalkanes
Jimena E. Diaz et al.
ACS OMEGA (2019)
Supramolecular steric hindrance effect on morphologies and photophysical behaviors of spirocyclic aromatic hydrocarbon nanocrystals
Yin-Xiang Li et al.
NANOSCALE (2019)
An interacting quantum atom study of model SN2 reactions (X-•••CH3X, X=F, Cl, Br, and I)
Ibon Alkorta et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
PYSCF: the Python-based simulations of chemistry framework
Qiming Sun et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Steric control in the metal-ligand electron transfer of iminopyridine-ytterbocene complexes
Alexander A. Trifonov et al.
DALTON TRANSACTIONS (2018)
Steric charge
Shubin Liu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Unfavorable Regions in the Ramachandran Plot: Is It Really Steric Hindrance? The Interacting Quantum Atoms Perspective
Peter I. Maxwell et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)
Activation Strain Analysis of SN2 Reactions at C, N, O, and F Centers
Jan Kubelka et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Metal-Free Borylation of Heteroarenes Using Ambiphilic Aminoboranes: On the Importance of Sterics in Frustrated Lewis Pair C-H Bond Activation
Julien Legare Lavergne et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
The ANANKE relative energy gradient (REG) method to automate IQA analysis over configurational change
Joseph C. R. Thacker et al.
THEORETICAL CHEMISTRY ACCOUNTS (2017)
Restricted amide rotation with steric hindrance induced multiple conformations
V. V. Krishnan et al.
CHEMICAL PHYSICS LETTERS (2017)
Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model
F. Matthias Bickelhaupt et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
Peter Maxwell et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Partitioning the DFT exchange-correlation energy in line with the interacting quantum atoms approach
E. Francisco et al.
THEORETICAL CHEMISTRY ACCOUNTS (2016)
The activation strain model and molecular orbital theory
Lando P. Wolters et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2015)
Conformational analysis of cycloalkanes
Veljko Dragojlovic
CHEMTEXTS (2015)
Steric and Electronic Interactions Controlling the cis/trans Isomer Equilibrium at X-Pro Tertiary Amide Motifs in Solution
Damodara N. Reddy et al.
BIOPOLYMERS (2014)
On the origin of internal rotation in ammonia borane
Monika Parafiniuk et al.
JOURNAL OF MOLECULAR MODELING (2014)
Understanding the Effects of Preorganization, Rigidity, and Steric Interactions in Synthetic Barbiturate Receptors
Jacqueline M. McGrath et al.
JOURNAL OF ORGANIC CHEMISTRY (2014)
Observations and Descriptions versus ExplanationsuAn Example: Does Nature, Does Theory Know About Steric Hindrance?
W. H. Eugen Schwarz et al.
CHEMISTRY-A EUROPEAN JOURNAL (2012)
Insights into the Mechanism of an SN2 Reaction from the Reaction Force and the Reaction Electronic Flux
Santanab Giri et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
On the utility of momentum space in the density functional theory description of the steric effect
Mojtaba Alipour et al.
MOLECULAR PHYSICS (2012)
Rotational barriers of biphenyls having heavy heteroatoms as ortho-substituents: experimental and theoretical determination of steric effects
Lodovico Lunazzi et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2012)
Energy decomposition analysis
Moritz von Hopffgarten et al.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Optical and electronic properties of dense sodium
Miriam Marques et al.
PHYSICAL REVIEW B (2011)
Comment on The Interplay between Steric and Electronic Effects in S(N)2 Reactions
Willem-Jan van Zeist et al.
CHEMISTRY-A EUROPEAN JOURNAL (2010)
Steric, Quantum, and Electrostatic Effects on SN2 Reaction Barriers in Gas Phase
Shubin Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Reaction Force and Its Link to Diabatic Analysis: A Unifying Approach to Analyzing Chemical Reactions
Peter Politzer et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
The activation strain model of chemical reactivity
Willem-Jan van Zeist et al.
ORGANIC & BIOMOLECULAR CHEMISTRY (2010)
The Interplay between Steric and Electronic Effects in S(N)2 Reactions
Israel Fernandez et al.
CHEMISTRY-A EUROPEAN JOURNAL (2009)
Steric Repulsions, Rotation Barriers, and Stereoelectronic Effects: A Real Space Perspective
A. Martin Pendas et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
The reaction force. A scalar property to characterize reaction mechanisms
Jorge Martinez et al.
JOURNAL OF MATHEMATICAL CHEMISTRY (2009)
Steric and Solvation Effects in Ionic SN2 Reactions
Xin Chen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
Toward understanding the nature of internal rotation barriers with a new energy partition scheme:: Ethane and n-butane
Shubin Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Electronic and Steric Effects in Binding of Deep Cavitands
Richard J. Hooley et al.
ORGANIC LETTERS (2008)
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Hydrogen-hydrogen bonding in biphenyl revisited
Jesus Hernandez-Trujillo et al.
STRUCTURAL CHEMISTRY (2007)
Fisher information and steric effect
A. Nagy
CHEMICAL PHYSICS LETTERS (2007)
Distortion/Interaction energy control of 1,3-dipolar cycloaddition reactivity
Daniel H. Ess et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Steric effect: A quantitative description from density functional theory
Shubin Liu
JOURNAL OF CHEMICAL PHYSICS (2007)
Chemical fragments in real space:: Definitions, properties, and energetic decompositions
A. Martin Pendas et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Unicorns in the world of chemical bonding models
Gernot Frenking et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Quantum mechanical size and steric hindrance
Joshua W. Hollett et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Pauli repulsions exist only in the eye of the beholder
RFW Bader
CHEMISTRY-A EUROPEAN JOURNAL (2006)
Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist
J Poater et al.
CHEMISTRY-A EUROPEAN JOURNAL (2006)
Analysis of the reaction force for a gas phase SN2 process:: CH3Cl+H2O→CH3OH+HCl
P Politzer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Interacting quantum atoms:: A correlated energy decomposition scheme based on the Quantum Theory of Atoms in Molecules
MA Blanco et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
The reaction force:: Three key points along an intrinsic reaction coordinate
P Politzer et al.
JOURNAL OF CHEMICAL SCIENCES (2005)
Origins of rotational barriers in hydrogen peroxide and hydrazine
LC Song et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Gauche effect in 1,2-difluoroethane. Hyperconjugation, bent bonds, steric repulsion
L Goodman et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Chiral biphenyl diphosphines for asymmetric catalysis:: Stereoelectronic design and industrial perspectives
S Jeulin et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Remarkably diastereoselective synthesis of a chiral biphenyl diphosphine ligand and its application in asymmetric hydrogenation
LQ Qiu et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Rebuttal to the Bickelbaupt-Baerends case for steric repulsion causing the staggered conformation of ethane
F Weinhold
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2003)
The case for steric repulsion causing the staggered conformation of ethane
FM Bickelhaupt et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2003)
Hyperconjugation not steric repulsion leads to the staggered structure of ethane
V Pophristic et al.
NATURE (2001)
Transition metal complexes with sterically demanding ligands.: 2.: Meisenheimer complex formation and deprotonation reactions of a sterically demanding aromatic diimine
S Nückel et al.
ORGANOMETALLICS (2000)
分享论文
