C···S Tetrel Bond Favored in the Phenyl Isothiocyanate-CO2 Complex: A Rotational Study

S Zou, J Lei, T Gao, X Xu, Q Gou - The Journal of Physical …, 2023 - ACS Publications
The rotational spectrum of the phenyl isothiocyanate-CO2 complex was investigated by
pulsed-jet Fourier transform microwave spectroscopy complemented by quantum chemical …

Catalyzed reaction of isocyanates (RNCO) with water

ME Wolf, JE Vandezande, HF Schaefer - Physical Chemistry Chemical …, 2021 - pubs.rsc.org
The reactions between substituted isocyanates (RNCO) and other small molecules (eg
water, alcohols, and amines) are of significant industrial importance, particularly for the …

Urethane formation with an excess of isocyanate or alcohol: Experimental and Ab initio study

W Cheikh, ZB Rózsa, CO Camacho López, P Mizsey… - Polymers, 2019 - mdpi.com
A kinetic and mechanistic investigation of the alcoholysis of phenyl isocyanate using 1-
propanol as the alcohol was undertaken. A molecular mechanism of urethane formation in …

Derivatization of Undecahalogenated closo-Dodecaborates [B12X11NH3] (X = F–I): Attaching Isocyanate, Amidinium, and Formamide Functionalities

C Jenne, H Knorke, MC Nierstenhöfer… - Inorganic …, 2024 - ACS Publications
Halogenated closo-dodecaborates are very robust and versatile weakly coordinating anions
for numerous applications. The introduction of additional substituents, eg, pseudohalides …

Rotational conformers and nuclear spin isomers of carbonyl diisothiocyanate

E Gougoula, J Pfeiffer, M Schnell… - Physical Chemistry …, 2024 - pubs.rsc.org
Nuclear spin isomers of molecules play a pivotal role in our understanding of quantum
mechanics and can have significant implications for various fields. In this work, we report the …

Conformers of allyl isothiocyanate: A combined microwave spectroscopy and computational study

J Stitsky, WGDP Silva, W Sun… - The Journal of …, 2020 - ACS Publications
The pure rotational spectrum of allyl isothiocyanate (CH2= CHCH2–NCS) was collected
from 4 to 26 GHz using Fourier transform microwave (FTMW) spectroscopy. Its analysis …

Conformations and non-covalent interactions of cyclohexyl isothiocyanate and its water complex

Y Xu, T Yang, T Lu, G Feng - Spectrochimica Acta Part A: Molecular and …, 2023 - Elsevier
The conformational equilibria of cyclohexyl isothiocyanate and its complex with water were
studied by microwave spectroscopy combined with theoretical calculations. For the bare …

Dispersion-driven conformational preference in the gas phase: Microwave spectroscopic and theoretical study of allyl isocyanate

W Sun, OP Sogeke, WGDP Silva… - The Journal of …, 2019 - pubs.aip.org
The conformations of allyl isocyanate (CH 2= CHCH 2 N= C= O) were explored in the gas
phase by combining theoretical calculations and Fourier transform microwave spectroscopy …

Conformations and structures of ethoxycarbonyl isothiocyanate revealed by rotational spectroscopy

Y Xu, W Li, J Zhang, G Feng - Chinese Journal of Chemical Physics, 2022 - pubs.aip.org
The ethoxycarbonyl isothiocyanate has been investigated by using supersonic jet Fourier
transform microwave spectroscopy. Two sets of rotational spectra belonging to conformers …

High-Resolution Rotational Spectroscopy and Interstellar Search for Isopropyl Isothiocyanate

Y Xu, J Zhang, W Li, J Li, G Feng - ACS Earth and Space …, 2021 - ACS Publications
The pure rotational spectrum of isopropyl isothiocyanate was measured using a supersonic-
jet Fourier transform microwave spectrometer in the frequency region of 2–20 GHz. The …