Analysis of the infrared and Raman spectra of the symmetrically substituted 1,3-diphenylurea and 1,3-diphenylacetone (dibenzyl ketone)

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
H M Badawi, Wolfgang Förner

Abstract

The structural stability of 1,3-diphenylurea and 1,3-diphenylacetone was investigated by the DFT-B3LYP and ab initio MP2 calculations using the 6-311G(**) basis set. From full energy optimization at the MP2 level of theory the near-planar cis-trans form of 1,3-diphenylurea was predicted to be about 1.5kcal/mol lower in energy than the X-ray near-planar cis-cis conformer. At the DFT-B3LYP level of theory the near-planar cis-trans and cis-cis forms were predicted to have a very comparable relative stability. The dibenzyl ketone was predicted by both levels to exist predominantly in a gauche-gauche conformation. On comparison the DFT near-planar structures of each of the two molecules were found to be consistent with the reported X-ray structures. The analysis of the infrared and Raman spectra of 1,3-diphenylurea suggests the presence of a second form at room temperature. The vibrational frequencies of the conformers most consistent with X-ray data of diphenylurea and dibenzyl ketone were computed at the B3LYP level and tentative vibrational assignments of their normal modes were provided on the basis of combined experimental and computed data.

References

Jul 6, 2007·Neuropharmacology·Pernille ElmedybMorten Grunnet

❮ Previous
Next ❯

Citations

Jun 28, 2014·The Journal of Physical Chemistry. a·Jhenny F GalanMary Grace I Galinato
May 15, 2020·The Journal of Organic Chemistry·Isolde SandlerJunming Ho

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.