Data for: An energy decomposition analysis approach to the rotational barriers of amides and thioamides

NIAID Data Ecosystem2026-03-12 收录

分子能量分解

旋转能垒

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资源简介：

Input and output files for CMOEDA analysis of rotational barriers in amides and thioamides.

创建时间：

2021-04-26

Intramolecular and Intermolecular Contributions to the Barriers for Rotation of Methyl Groups in Crystalline Solids: Electronic Structure Calculations and Solid-State NMR Relaxation Measurements

旋转能垒

核磁共振弛豫

The rotation barriers for 10 different methyl groups in five methyl-substituted phenanthrenes and three methyl-substituted naphthalenes were determined by ab initio electronic structure calculations,

NIAID Data Ecosystem60

Conformation and Stereodynamics of Symmetrically Ortho-Disubstituted Aryl Carbinols and Aryl Ethers

分子构象分析

旋转能垒

By making use of low-temperature dynamic NMR spectroscopy, the rotation barriers about the sp3−sp2 bond have been determined in a number of hindered benzyl alcohols symmetrically substituted in the or

NIAID Data Ecosystem50

High and Low Rotational Barriers in Metal Tricarbonyl Complexes of 2- and 3‑Indenyl Anthracenes and Triptycenes: Rational Design of Molecular Brakes

有机金属分子刹车设计

旋转能垒

Syntheses and X-ray crystal structures are reported for a series of M(CO)3 derivatives (M = Cr, Re) of phenyl and also 2- and 3-indenyl anthracenes and triptycenes. In each case, the rotational barri

Figshare2016-02-20 更新40

Energy contributions for core residues in optimized endpoint structures.

蛋白质结构优化

分子能量分解

Energy contributions for core residues in optimized endpoint structures.

Figshare2015-12-02 更新50

Rotation of Aryl Groups in 9,10-Diarylphenanthrenes: Does the Rotational Barrier Become Lower as the Backbone Becomes More Crowded?

构象动力学

旋转能垒

A series of 9,10-diarylphenanthrenes was prepared, and their structures and dynamic behaviors were both theoretically and experimentally investigated. A more twisted and crowded phenanthrene backbone

NIAID Data Ecosystem40

Data for: An energy decomposition analysis approach to the rotational barriers of amides and thioamides

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