从1H NMR数据计算二面角的PC程序

Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI:10.1016/0898-5529(90)90113-M

Carlos M. Cerda-García-Rojas, L.Gerardo Zepeda, Pedro Joseph-Nathan ∗

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引用次数: 51

摘要

ALTONA程序，用BASIC语言编写，利用经验广义karplus型方程计算质子-质子核磁共振相邻耦合常数的氢-碳-氢二面角图，该方程考虑了电负性和所考虑的氢-碳-氢片段上取代基的取向。引入取代基的原子符号(C、H、O、N、S、P、F、Cl、Br和/或I)及其取向(+或-)后，生成片段图。ALTONA是在PC兼容计算机的Turbo BASIC中编译的，在本文中作为ALTONA. exe包含在磁盘上。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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A PC program for calculation of dihedral angles from 1H NMR data

The program ALTONA, written in BASIC, calculates plots of H-C-C-H dihedral angles from proton-proton NMR vicinal coupling constants using an empirically generalized Karplus-type equation, which takes into account the electronegativity and the orientation of the substituents attached to the considered H-C-C-H fragment. Generation of a plot for the fragment results after introduction of the atomic symbols of the substituents (C, H, O, N, S, P, F, Cl, Br, and/or I) and their orientation (+ or −). ALTONA is compiled in Turbo BASIC for PC compatible computers and is included in the present paper as ALTONA.EXE on disk.

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