NDLI: Generation and characterization of ionic and neutral P(OH) 2 +/. in the gas phase by tandem mass spectrometry and computational chemistry

Content Provider	Springer Nature Link
Author	Srikanth, R. Srinivas, R. Bhanuprakash, K. Vivekananda, S. Syrstad, E. A. Tureček, F.
Copyright Year	2002
Abstract	The bicoordinated dihydroxyphosphenium ion P(OH) 2 + (1 $^{+}$) was generated specifically by charge-exchange dissociative ionization of triethylphosphite and its connectivity was confirmed by collision induced dissociation and neutralization-reionization mass spectra. The major dissociation of 1 $^{+}$ forming PO$^{+}$ ions at m/z 47 involved another isomer, O=P-OH 2 + (2$^{+}$), for which the optimized geometry showed a long P-OH$_{2}$ bond. Dissociative 70-eV electron ionization of diethyl phosphite produced mostly 1 $^{+}$ together with a less stable isomer, HP(O)OH$^{+}$ (3$^{+}$). Ion 2$^{+}$ is possibly co-formed with 1 $^{+}$ upon dissociative 70-eV electron ionization of methylphosphonic acid. Neutralization-reionization of 1 $^{+}$ confirmed that P(OH) 2 . (1) was a stable species. Dissociations of neutral 1, as identified by variable-time measurements, involved rate-determining isomerization to 2 followed by fast loss of water. A competitive loss of H occurs from long-lived excited states of 1 produced by vertical electron transfer. The A and B states undergo rate-determining internal conversion to vibrationally highly excited ground state that loses an H atom via two competing mechanisms. The first of these is the direct cleavage of one of the O-H bonds in 1. The other is an isomerization to 3 followed by cleavage of the P-H bond to form O=P-OH as a stable product. The relative, dissociation, and transition state energies for the ions and neutrals were studied by ab initio and density functional theory calculations up to the QCISD(T)/6–311+G(3df,2p) and CCSD(T)/aug-cc-pVTZ levels of theory. RRKM calculations were performed to investigate unimolecular dissociation kinetics of 1. Excited state geometries and energies were investigated by a combination of configuration interaction singles and time-dependent density functional theory calculations.
Starting Page	250
Ending Page	264
Page Count	15
File Format	PDF
ISSN	10440305
Journal	Journal of The American Society for Mass Spectrometry
Volume Number	13
Issue Number	3
e-ISSN	18791123
Language	English
Publisher	Springer-Verlag
Publisher Date	2002-01-01
Publisher Institution	The American Society for Mass Spectrometry
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Analytical Chemistry Biotechnology Organic Chemistry Proteomics Bioinformatics
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Structural Biology

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