Molecular geometry of OC···AgI determined by broadband rotational spectroscopy and ab initio calculations

The Journal of Chemical Physics
Susanna L StephensAnthony C Legon

Abstract

Pure rotational spectra of the ground vibrational states of six isotopologues of OC···AgI have been measured by chirped-pulse Fourier transform microwave spectroscopy. The spectra are assigned to determine the rotational constant, B(0), centrifugal distortion constant, D(J), and nuclear quadrupole coupling constant of the iodine atom, χ(aa)(I). The complex is linear. Isotopic substitutions at the silver, carbon, and oxygen atoms allow bond lengths to be established by the r(0), r(s), and r(m)((1)) methods of structure determination. The length of the C-O bond, r(CO), in the r(0) geometry for OC···AgI is 0.008 Å shorter than that found in the free CO molecule. The length of the Ag-I bond, r(AgI), is 0.013 Å shorter than in free AgI. χ(aa)(I) is determined to be -769.84(22) MHz for OC···(107)AgI implying an ionic character of 0.66 for the metal halide bond. Attachment of carbon monoxide to the isolated AgI molecule results in an increase of the ionic character of AgI of 0.12. The molecular structure and spectroscopic parameters determined from the experimental data are presented alongside the results of calculations at the explicitly correlated coupled-cluster singles, doubles and perturbative triples level. Vibrational frequenci...Continue Reading

References

Nov 30, 1999·Journal of Molecular Spectroscopy·J K WatsonW Ulrich
Aug 10, 2000·Journal of Molecular Spectroscopy·C J Evans, M C Gerry
Feb 13, 2001·Journal of Molecular Spectroscopy·Linda M. ReynardMichael C. L. Gerry
Nov 13, 2001·Inorganic Chemistry·N R Walker, M C Gerry
Mar 5, 2002·Inorganic Chemistry·Nicholas R Walker, Michael C L Gerry
Dec 17, 2005·The Journal of Chemical Physics·Mihály Kállay, Jürgen Gauss
Aug 29, 2006·Angewandte Chemie·Simon G FrancisAnthony C Legon
Dec 22, 2006·The Journal of Physical Chemistry. a·Kirk A PetersonHermann Stoll
Aug 28, 2007·The Journal of Chemical Physics·Remigius MastalerzMarkus Reiher
Jun 3, 2008·The Review of Scientific Instruments·Gordon G BrownBrooks H Pate
Dec 23, 2010·The Journal of Physical Chemistry. a·Gabriele CazzoliJürgen Gauss
May 19, 2011·Journal of Computational Chemistry·Rafał A BachorzDavid P Tew
Jun 7, 2011·The Journal of Chemical Physics·Stella Stopkowicz, Jürgen Gauss
Jun 1, 1966·Community Mental Health Journal·H C Schulberg

❮ Previous
Next ❯

Citations

Oct 24, 2014·Physical Chemistry Chemical Physics : PCCP·Daniel P ZaleskiNicholas R Walker
Aug 26, 2015·The Journal of Physical Chemistry. a·John C MullaneyAnthony C Legon
Jun 30, 2016·Physical Chemistry Chemical Physics : PCCP·Susanna L StephensAnthony C Legon
Jul 12, 2018·Physical Chemistry Chemical Physics : PCCP·Anthony C Legon, Nicholas R Walker
Apr 25, 2019·Physical Chemistry Chemical Physics : PCCP·Graham A CooperNicholas R Walker
Jun 3, 2017·The Journal of Chemical Physics·Daniel A ObenchainStewart E Novick
Oct 17, 2019·The Journal of Chemical Physics·Eva GougoulaNicholas R Walker
Nov 24, 2016·The Journal of Chemical Physics·Chris MedcraftAnthony C Legon
Mar 7, 2020·The Journal of Physical Chemistry. a·Eva GougoulaNicholas R Walker
Jun 13, 2019·Inorganic Chemistry·Irina MinenkovaYury Minenkov

❮ Previous
Next ❯

Software Mentioned

NWChem
PGOPHER

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.