𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Determination of molecular topology and atomic hybridization states from heavy atom coordinates

✍ Scribed by Elaine C. Meng; Richard A. Lewis

Publisher
John Wiley and Sons
Year
1991
Tongue
English
Weight
765 KB
Volume
12
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

✦ Synopsis

A method is presented for the derivation of hybridization states and connectivity within molecules from the atomic numbers and coordinates of heavy atoms. The algorithm utilizes bond length data from studies of the Cambridge Structural Database (Allen et al., J. Chem. Soc. Perkin Trans. 11, S1, (1987)). The program, IDATM, is useful for processing input to hydrogen-adding routines and molecular mechanics programs, as it minimizes the amount of manual preprocessing required. IDATM has been tested on a range of crystallographically determined structures, including poorly determined structures, with a successful assignment of hybridization for over 99% of the atoms in the set.

📜 SIMILAR VOLUMES

Triplet yield determination and heavy-at
Triplet yield determination and heavy-atom effect from ground-state repopulation kinetics
✍ H.E. Lessing; A. Von Jena; M. Reichert 📂 Article 📅 1976 🏛 Elsevier Science 🌐 English ⚖ 486 KB

Time-resolved ground-state spectroscopy is able to follow triplet kinetics by probing the time course of ground-staterecovery by bleaching and probing with light of identical wavelength. From the maximum of transient absorption and its long-lived plateau due to tripiet population the triplet yield c

Molecular shape, shape of the geometrica
Molecular shape, shape of the geometrically active atomic states, and hybridization
✍ Yannis Komninos; Cleanthes A. Nicolaides 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 176 KB 👁 2 views

In a recent publication C. A. Nicolaides and Y. Komninos, Int. J. Quant. ## Ž .x Chem. 67, 321 1998 , we proposed that in certain classes of molecules the fundamental reason for the formation of covalent polyatomic molecules in their normal shape is to be Ž . found in the existence of a geometric

The Effect of Heavy Atoms on Photoinduce
The Effect of Heavy Atoms on Photoinduced Electron Injection from Nonthermalized and Thermalized Donor States of MII–Polypyridyl (M=Ru/Os) Complexes to Nanoparticulate TiO2 Surfaces: An Ultrafast Time-Resolved Absorption Study
✍ Sandeep Verma; Prasenjit Kar; Amitava Das; Dipak K. Palit; Hirendra N. Ghosh 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 390 KB 👁 1 views

## Abstract We have synthesized ruthenium(II)– and osmium(II)–polypyridyl complexes ([M(bpy)~2~**L**]^2+^, in which M=Os^II^ or Ru^II^, bpy=2,2′‐bipyridyl, and **L**=4‐(2,2′‐bipyridinyl‐4‐yl)benzene‐1,2‐diol) and studied the interfacial electron‐transfer process on a TiO~2~ nanoparticle surface usi