: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

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Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

它是美国国立医学图书馆（NLM）生产的国际性生物医学文献联机书目数据库，是美国国立医学图书馆MEDLARS系统30多个数据库中最大的一个数据库，是世界上最著名的生物医学数据库之一。其内容相当于3种印刷本检索刊物：《医学索引》（index medicus，IM）、《牙科文献索引》、《国际护理学索引》，收录了1966年以来的70多个国家4300多种期刊的题录和文摘共1100万条记录，

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https://escholarship.org/content/qt8xh0s7nf/qt8xh0s7nf.pdf?t=oyg19p

Fentanyl, fentanyl analogs and novel synthetic opioids: A comprehensive review

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Two polymorphs of N,N′-diphenethyl­terephthalamide

The title compound, methyl 4-(cyclo­hexyl­amino­carbonyl)­benzoate, C15H19NO3, crystallizes with two independent mol­ecules in the asymmetric unit, which differ in their ring orientations. The mol­ecules are connected by N—H⋯O=C hydrogen bonds to form chains parallel to the a axis.

N-Cyclo­hexyl-4-(methoxy­carbonyl)­benz­amide

A novel 1-monoglyceryl ether of 5-(4-hydroxyphenyl)-10,15,20-tritolylporphyrin and related diacid esters with very high solubility in hydrophobic solvents were synthesized.

Tetraphenylporphyrins monosubstituted with glycerol diester units. Synthesis and characterization

In the phototherapeutic use of photosensitizers, lipophilicity is an important parameter that allows predicting their biological activity, accumulation of the drugs in the organism, and, especially, their penetration into cell membranes. Several novel hydroxyphenyl derivatives of porphyrin were synthesized and their experimental log P determined using reversed-phase thin-layer chromatography together with the use of log PRekker, which was calculated on the basis of fragmentation constants available in the literature.

Lipophilicity of Tetraarylporphyrins. Part 1. Tetra-(Hydroxyphenyl)Porphyrins with Long Alkyl Chain in the Molecule

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Piotr Kuś

Papers

Two polymorphs of N,N′-diphenethylterephthalamide

N-Cyclohexyl-4-(methoxycarbonyl)benzamide

Tetraphenylporphyrins monosubstituted with glycerol diester units. Synthesis and characterization

Lipophilicity of Tetraarylporphyrins. Part 1. Tetra-(Hydroxyphenyl)Porphyrins with Long Alkyl Chain in the Molecule

Tetraphenylporphyrins monosubstituted with a crown ether in one phenyl ring. Synthesis and characterization

Piotr Kuś

Papers

Two polymorphs of N,N′-diphenethyl­terephthalamide

N-Cyclo­hexyl-4-(methoxy­carbonyl)­benz­amide

Tetraphenylporphyrins monosubstituted with glycerol diester units. Synthesis and characterization

Lipophilicity of Tetraarylporphyrins. Part 1. Tetra-(Hydroxyphenyl)Porphyrins with Long Alkyl Chain in the Molecule

Tetraphenylporphyrins monosubstituted with a crown ether in one phenyl ring. Synthesis and characterization

Two polymorphs of N,N′-diphenethylterephthalamide

N-Cyclohexyl-4-(methoxycarbonyl)benzamide