𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Electronic Structure of Transition Metal−Isocorrole Complexes: A First Quantum Chemical Study

✍ Scribed by Bart van Oort; Espen Tangen; Abhik Ghosh

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
145 KB
Volume
2004
Category
Article
ISSN
1434-1948

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Structural, electronic, and optical prop
Structural, electronic, and optical properties of 9-heterofluorenes: A quantum chemical study
✍ Run-Feng Chen; Chao Zheng; Qu-Li Fan; Wei Huang 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 318 KB

## Abstract Density‐functional theory studies were applied to investigate the structural, electronic, and optical properties of 9‐heterofluorenes achieved by substituting the carbon at 9 position of fluorene with silicon, germanium, nitrogen, phosphor, oxygen, sulfur, selenium, or boron. These hete

Extension of the PS-GVB electronic struc
Extension of the PS-GVB electronic structure code to transition metal complexes
✍ Mainz, Daniel T.; Klicic, Jasna J.; Friesner, Richard A.; Langlois, Jean-Marc; P 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 173 KB 👁 2 views

We have developed a parameterization enabling ab initio electronic structure calculation via the PS-GVB program on transition-metalcontaining systems using two standard effective core potential basis sets. Results are compared with Gaussian-92 for a wide range of complexes, and superior performance

A new hybrid DFT approach to electronic
A new hybrid DFT approach to electronic excitation and first hyperpolarizabilities of transition metal complexes
✍ Jian Lin; Kechen Wu; Mingxin Zhang 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 389 KB

## Abstract The electronic excitations and the static first hyperpolarizability of three typical transition metal (TM) aromatic carbonyl complexes, two tungsten pentacarbonyl derivatives (W(CO)~5~L, L = Py and PyCHO) and one chromium tricarbonyl arene derivative (Cr(CO)~3~Bz, Bz = benzene), have be