Open Access. Powered by Scholars. Published by Universities.®

Biochemistry Commons™

Open Access. Powered by Scholars. Published by Universities.®

Theses/Dissertations

2014

Pure sciences

Marquette University

Articles 1 - 1 of 1

Full-Text Articles in Biochemistry

Resonant Two-Photon Ionization Studies Of Non Covalent Interactions In Halo Aromatic Clusters And Spin-Orbit Coupling Modeling In Mono-Halocarbenes, Silver Nyambo Oct 2014

Resonant Two-Photon Ionization Studies Of Non Covalent Interactions In Halo Aromatic Clusters And Spin-Orbit Coupling Modeling In Mono-Halocarbenes, Silver Nyambo

Dissertations (1934 -)

Non-covalent interactions in halobenzenes (PhX) (X=F, Cl, Br) and phenylamine (C6 H5 NH2 ) have been studied here using resonance two-photon ionization (R2PI) spectroscopy combined with a linear TOF-mass spectrometer. Their interaction with polar molecules in form of ammonia (NH 3 ) and trifluorohalomethanes (CF3 X) has also been studied. DFT and TD-DFT calculations using M06-2X functionals were carried out on different cluster conformations to compliment experimental results. A general trend of broadness in homogenous dimers (PhX)2 , has been attributed to mainly the presence of multiple cluster isomers and Frank-Condon activity in the low …

Go to article