International Journal of Molecular Sciences

208 KiB

Open AccessArticle

Quantum Chemical Studies on Molecular and Electronic Structure of Platinum and Tin Adducts with Guanine

by Henryk Chojnacki, Wojciech Kolodziejczyk and Florian Pruchnik

Int. J. Mol. Sci. 2001, 2(3), 148-155; https://doi.org/10.3390/i2040148 - 25 Oct 2001

Cited by 4 | Viewed by 7587

The electronic structure of model platinum-guanine and tin-guanine adducts has been studied both at semiempirical level and by using ab initio methods at the correlation level. The possible binding energies have been evaluated and most probable strustures were determined. In all cases the binding enegies of the gaseous tin chelates are rather large. The stabilizing role of the hydrogen bonds has been pointed out in tinguanine chelates as well as comparison with the relevant platinum complexes is discussed. Full article

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59 KiB

Open AccessArticle

Relaxometric Investigation of Functional Group Placement on MnTPP Derivatives Supports the Role of the Molecular Electrostatic Potential Maps as a Tool to Design New Metalloporphyrins with Larger Relaxivities

by L. Henry Bryant, Jr. and Gustavo A. Mercier, Jr

Int. J. Mol. Sci. 2001, 2(3), 140-147; https://doi.org/10.3390/i2030140 - 25 Aug 2001

Cited by 2 | Viewed by 8552

Abstract

We report the T1 and T2 NMR (nuclear magnetic resonance) dispersion profiles for a new manganese porphyrin [MnT(2-C)PP] which has an anionic carboxylate group in the ortho position of the phenyl rings on the metalloporphyrin. Previous MEP (molecular electrostatic potential) maps indicated that this judicious derivatization could result in increases in the observed relaxation efficiency. Relaxometric investigations experimentally confirm about a 20 % increase in the relaxation efficiency at clinically relevant field strengths for MnT(2-C)PP compared to the most efficient metalloporphyrin previously reported MnT(4-S)PP. This result supports the hypothesis that electrostatic forces are relevant to the relaxivity of this family of compounds and that the MEP may be used as a tool to design new agents with even larger relaxivities. Full article

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24 KiB

Open AccessEditorial

Is Electronic Publishing Being Used in the Best Interests of Science? The Scientist’s View

by R. Stephen Berry

Int. J. Mol. Sci. 2001, 2(3), 133-139; https://doi.org/10.3390/i2030133 - 28 Jun 2001

Cited by 1 | Viewed by 6130

Abstract

The term "the best interests of science" must be interpreted from the viewpoints both of the scientists inside the enterprise and of the supporters and "users" affected by society's using the results of scientific research. This presentation will try to interpret the material presented throughout the Conference [1] in terms of both these viewpoints, but all within the context of this presenter's perspective, as a scientist, regarding "Why should we have science?" This presentation will be an overview and summary of many ideas that emerged in discussions in the Conference, with no attempt to attribute those ideas to individuals because so many of them were said by several participants, here and elsewhere. Furthermore, the perspective here is certainly that of the scientist, not of the publisher. Full article

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Int. J. Mol. Sci., Volume 2, Issue 3 (September 2001) – 3 articles , Pages 133-155

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