Molecular Zeeman effect, electric dipole moment, and boron nuclear hyperfine coupling constants in HBS

Abstract

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Rotational Spectroscopy of HB33S: The Quadrupole Coupling Constant of 33S in Thioborine

“…(6) [2] which is well comparable with the value of 2.084(2) obtained from the ratio of the nuclear quadrupole moments of 10 B and 11 B (3). Although affected by a large uncertainty, the ratio of the boron spin-rotation constants C( 10 B)/C( 11 B) is consistent with the ratio of the boron nuclear g values, g I ( 10 B)/g I ( 11 B) = 0.335, as predicted by theory (4).…”

“…Ground-state spectra of eight isotopic species 1/2 H 10/11 B 32/34 S were analyzed and the complete r s structure (3) was calculated. A following work, focused on the study of the J = 1 ← 0 rotational transition for the H 11 B 32 S, D 11 B 32 S, and D 10 B 32 S isotopomers, yielded a determination of the 10 B and 11 B nuclear hyperfine coupling constants in thioborine (4).…”

Fourier Transform Microwave Measurements of the Quadrupole Hyperfine Structure of NaBH4and KBH4

“…As expected, the eQq value of NaBH 4 and KBH 4 are close to those of the ionic molecules cited and are smallest in magnitude among them, giving further support to the view that the alkali metal-BH 4 bonds in NaBH 4 and KBH 4 are highly ionic. The eQq constants of 11 B derived by the present study for NaBH 4 and KBH 4 are much smaller in magnitude than those of other boroncontaining molecules, 03.80 (10) for HBO (32), 03.71(3) for HBS (33), 03.70 for BCl (34), and 02.486 (38) for BO (35), all in MHz. The fact that the eQq(B) is small but finite in NaBH 4 and KBH 4 indicates that the BH 4 group in the two molecules slightly deviates from T d symmetry.…”

The High-Resolution FTIR Spectrum of Fluoro(sulfido)boron, FBS

“…However, little is known about the halogenated thioxoboranes X B= =S (X = F, Cl, Br) and in particular little is known about their vibrational spectra at either low or high resolution. The microwave studies of these species have determined that X B= =S molecules can be produced in good yield by passing X 2 S 2 over boron in a quartz furnace heated to temperatures ranging from 900-1000 • C. After generation, the monomeric species tend to form cyclic trimers (X BS) 3 (10). To date this process has been successfully applied to produce the species CH 3 BS (11,12), ClBS (13,14), and more recently, BrBS (15), FBS (10,16), and ClBSe (17) in order to study their microwave and photoelectron spectra.…”

“…H-B= =S, the first member of the X -B= =S series of transient thioboranes, has been extensively characterized spectroscopically by mass (1), microwave (2,3), photoelectron (4,5), infrared (6,7), and electron excited-ion fluorescence spectroscopy (8) and by ab initio molecular orbital calculations (2,9). However, little is known about the halogenated thioxoboranes X B= =S (X = F, Cl, Br) and in particular little is known about their vibrational spectra at either low or high resolution.…”