Experimental and theoretical studies of photoelectron spectra of oxetane and some of its halogenated methyl derivatives

Abstract

The photoelectron spectra of oxetane, 3-chloromethyl-3-methyloxetane, 3-bromomethyl-3-methyloxetane, and 3-iodo-3-methyloxetane were studied using He I (21.22 eV) photons. Satisfactory agreement was obtained with ab-initio MRDCI molecular orbital calculations permitting an assignment of the observed bands. IntroductionThis work was undertaken in connection with an earlier quantum chemical studylJ of the mechanism of ionic polymerization of oxetane and some of its related compounds in the syn-

Ring-Puckering Effects on Electron Momentum Distributions of Valence Orbitals of Oxetane

“…Oxetane has been studied by high resolution photoelectron spectroscopy (PES) utilizing He I ultraviolet [30][31][32] and synchrotron radiations. 33 The most recent He I PES result 32 is shown in Figure 3(a) for comparison.…”

“…26 Therefore the ring of the molecule can essentially be regarded as planar (C 2v ). [30][31][32][33] The TMPs calculated at planar geometry (solid curves) generally reproduce the XMPs except HOMO where the TMP at C 2v geometry completely fails to interpret 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 12 the large "turn-up" at low momentum region (see Figure 4). In fact, the ring of oxetane molecule is actually puckered.…”

“…26 Therefore the ring of the molecule can essentially be regarded as planar. [30][31][32][33] Meanwhile, the frequency of the ring puckering vibration is sufficiently low so that many excited vibrational levels in this mode are appreciably populated at room temperature. 24,[27][28] Recent EMS studies by Miao et al 34 and Watanabe et al 35 showed that the EMDs of the valence orbitals can be affected noticeably by the vibrational motions.…”

The valence shell electronic states of trimethylene oxide studied by photoabsorption andab initiomultireference configuration interaction calculations

“…HeI excited photoelectron spectra have been reported by Mollere [12], Mollere and Houk [13] and Roszak et al [14]. Only the ( )…”

Molecular Isomer Identification of Titan’s Tholins Organic Aerosols by Photoelectron/Photoion Coincidence Spectroscopy Coupled to VUV Synchrotron Radiation

“…Binding Energy (eV) m/z 58 This Work butane azomethane (Frost 1976) isobutane (Murrell 1972) 2-propenol (Mines 1973) acetone (Kimura 1975) cyclopropanol (Bombach 1983) methyloxirane (Stranges 2005) ethylvinylether (Mines 1973) oxetane (Roszak 1992) propanal (Kimura 1975 9.09 eV respectively 77 . As in the case of AAN, the reason for this discrepancy is found in the extraction methods.…”