A Density Functional Study of the Highly Adaptable Molecular Structure of Mo(V) and W(V) Dithiolene Complexes:  From Three-Dimensional Antiferromagnet to Spin Ladder

2001 ◽  
Vol 40 (2) ◽  
pp. 371-378 ◽  
Author(s):  
Benoît Domercq ◽  
Claude Coulon ◽  
Marc Fourmigué
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Three Dimensional ◽  
Functional Study ◽  
Spin Ladder ◽  
Density Functional Study

Molecular structure of free canonical 2′-deoxyribonucleosides: a density functional study

2000 ◽  
Vol 526 (1-3) ◽  
pp. 329-341 ◽  
Author(s):  
O.V. Shishkin ◽  
A. Pelmenschikov ◽  
D.M. Hovorun ◽  
J. Leszczynski
Keyword(s):  
Molecular Structure ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Molecular Structure and Bonding in Platinum-Picoline Anticancer Complex: Density Functional Study

2004 ◽  
Vol 69 (1) ◽  
pp. 63-72 ◽  
Author(s):  
Danuta Michalska ◽  
Rafał Wysokiński
Keyword(s):  
Molecular Structure ◽  
Steric Hindrance ◽  
Density Functional ◽  
Anticancer Agent ◽  
Basis Set ◽  
Functional Study ◽  
Molecular Plane ◽  
Density Functional Study ◽  
Donor Acceptor ◽  
Insight Into

Density functional study has been performed for a new anticancer agent, cis-[PtCl2(NH3)(2-picoline)] (1), AMD473, now clinically tested. The molecular structure, natural charges, orbital occupancies, vibrational frequencies and metal-ligand stretching force constants were calculated using the modified Perdew-Wang functional (mPW1PW) with the combined D95V(d,p) and LANL2DZ basis set. For comparison, analogous calculations were performed for: cis-[PtCl2(NH3)(3-picoline)] (2), cis-[PtCl2(NH3)(pyridine)] (3) and cisplatin. The interesting structural feature of 1 is almost perpendicular orientation of the 2-picoline ligand with respect to the molecular plane. In the remaining complexes, 2 and 3, the tilt of the pyridine ring is smaller. The position of the methyl group in 1 introduces steric hindrance to an axial approach of the Pt metal. The natural bond analysis (NBO) has provided detailed insight into the electronic donor-acceptor interactions within the platinum coordination sphere. The results clearly indicate that the Pt-N(py) bond is stronger than Pt-NH3 bond, and the Pt-Cl bond trans to 2-picoline is weaker than the cis Pt-Cl bond. Thus, both the trans effect of the 2-picoline ligand and a steric hindrance of Pt in 1 can be of key importance in the different mode of binding of this drug to DNA, in comparison with cisplatin.

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