Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 119, Issue 51, Pages 12742-12755Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.5b10992
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Funding
- American Chemical Society Petroleum Research Fund
- Clayton State University CASE program
- National Science Foundation [OCI-1053575]
- Korea Research Foundation (KRF) - Korean government [NRF-2013R1A1A2060088]
- KISTI supercomputing center
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Laser-ablated vanadium, niobium, and tantalum atoms were reacted with CH2X2, CHX3, and CX4 (X = F and Cl) molecules in condensing argon, and the products were investigated by matrix isolation infrared spectroscopy. The major reaction products are new CH2MX2, CHXMX2, HCMX3, and XCMX3 complexes. These reactive species were identified by comparing their matrix infrared spectra with frequencies, intensities, and isotopic shifts from density functional theory calculations. Product structures and energies from these calculations are also presented. Results from previously studied Group 4 and 6 metal reaction products are compared. Little change is found in the calculated metalcarbon bond lengths in the early first row CH2=MF2 methylidene sigma(2)pi(2) series; however, the methylidyne complexes HC{}MF3 show considerable increase in bond strength for the nominally sigma(2)pi(1)pi(1)(Ti), sigma(2)pi(2)pi(2)(V), and sigma(2)pi(2)pi(2)(Cr) carbon{}metal bonds left to right. The Group 5 HC{}MF3 complexes have only a plane of symmetry whereas the Group 4 and 6 analogues have 3-fold symmetry.
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