𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical study of morphine and heroin: Conformational study in gas phase and aqueous solution and electron distribution analysis

✍ Scribed by David A. Rincón; M. Natália D. S. Cordeiro; Ricardo A. Mosquera

Publisher
John Wiley and Sons
Year
2010
Tongue
English
Weight
646 KB
Volume
110
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

The conformational preferences of morphine and heroin were studied in gas phase and with inclusion of solvent effects. At 298.15 K, three conformers are significant for isolated morphine, all of them displaying antiperiplanar arrangement for the C2C3OH unit, and there is only one significantly populated conformer for heroin. Quantum theory of atoms in molecules analysis of the electron density in their most populated conformers in gas phase indicates that the positive charge is shared among the amino hydrogen, those hydrogens of the methylamino group, and all of the hydrogens attached to the bridgehead carbons. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2472–2482, 2010

📜 SIMILAR VOLUMES

Theoretical study of the kojic acid stru
Theoretical study of the kojic acid structure in gas phase and aqueous solution
✍ Rita Kakkar; Chayannika Singh 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 351 KB

## Abstract Density functional calculations at the B3LYP/6‐311++G\*\* level have been performed to determine the ground‐state conformational preference for kojic acid, a widely used skin‐whitening, antibrowning, and antibacterial agent. It is found that the gas phase consists almost entirely of the

Azaguanine: A Theoretical Study of Its T
Azaguanine: A Theoretical Study of Its Tautomerism and Protonation in the Gas Phase and Aqueous Solution
✍ J.Guillermo Contreras; Sandra T. Madariaga 📂 Article 📅 1998 🏛 Elsevier Science 🌐 English ⚖ 177 KB

The tautomerism and protonation of 8-azaguanine (azaG) have been studied by means of ab initio methods, both in the gas phase and in aqueous solution. An elimination procedure to choose the most stable tautomeric forms, based on AM1 and HF/6-31G\* energies, has been applied. Tautomers azaG(1,9), aza

An ab initio theoretical study of electr
An ab initio theoretical study of electronic structure and properties of 2′-deoxyguanosine in gas phase and aqueous media
✍ S. K. Mishra; P. C. Mishra 📂 Article 📅 2002 🏛 John Wiley and Sons 🌐 English ⚖ 177 KB 👁 1 views

## Abstract Molecular geometries of two structural forms of 2′‐deoxyguanosine (keto‐N9R and keto‐N7R, R = the sugar moiety) considering both the C2′‐endo and C3′‐endo conformations of the sugar ring and those of the complexes of these species with two water molecules each were optimized employing t

Ab initio studies of the conformers and
Ab initio studies of the conformers and conformational distribution of gas-phase N,N-dimethylaminopropanol
✍ Kedong Wang; Jicai Zhang; Guoliang Xu 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 194 KB

## Abstract Systematic and extensive conformational search has been performed to characterize the gas‐phase __N,N__‐dimethylaminopropanol structures. A total of 91 unique trail structures were generated by allowing for all the single‐bond rotamers. All the trial structures were initially optimized