Characterisation of isothiocyanic acid, HNCS, in the solid state: trapped by hydrogen bonding.

نویسندگان

  • Stefano Nuzzo
  • Brendan Twamley
  • James A Platts
  • Robert J Baker
چکیده

The crystal structure of [Ph4P][NCS]·HNCS is reported. This is the first structural determination of isothiocyanic acid and hydrogen bonding between the NCS anion and HNCS fragment explored using computational chemistry.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

A computational chemistry investigation of the intermolecular interaction between ozone and isothiocyanic acid (HNCS)

The binding energy and geometrical structure of all the possible dimeric systems of isothiocyanic acid (HNCS) with ozone have been investigated in the gas phase, theoretically. Six minima located on the singlet potential energy surface of the HNCS–ozone system at the MP2 level with binding energies (corrected with ZPE and BSSE) in the range 492.29–531.40 kcal/mol. All intermolecular interaction...

متن کامل

Computational study of the intramolecular proton transfer between 6-hydroxypicolinic acid tautomeric forms and intermolecular hydrogen bonding in their dimers

This paper is a density functional theory (DFT) calculation of intramolecular proton transfer (IPT) in 6-hydroxypicolinic acid (6HPA, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. The transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. The planar and non-planar dimer forms of 6HPA keto and enol, respectively, were also studied i...

متن کامل

Solid-state NMR studies of nucleic acid components

Recent applications of solid-state NMR to the characterisation of nucleic acid systems are reviewed. Developments in NMR methodology and DFT-based first-principles calculations have led to the emergence of “NMR crystallography”, where solid-state NMR provides information on local structure and dynamics that complements information on periodic ordering and overall structure provided by tradition...

متن کامل

Plumbum(II) and Zinc(II) Complexes with 5-Chlorosalicylic Acid: Structure and Propertie

Abstract: Two new transition metal complexes, containing the acidic ligand 5-chlorosalicylic acid (H2L5), and 1,10-phenanthroline(phen) and 1,3-Di(4-pyridyl)propane (bpp) as secondary ligands are reported. They are formulated as {[Pb(HL5)2(phen)(H2O)]·H2O}n(1), [Zn2(HL5)4(bpp)2]n(2). All the complexes are characterized by single-crystal X-ray diffractions. Compoud 1 crystallizes in the triclini...

متن کامل

Inductive Effect of Bioactive Intermolecular Hydrogen Bonding Complex of 1,2,4,5 –Tetrazine and Inorganic Acid by NMR and QTAIM

In this paper, NMR and QTAIM analysis for three substituted of T2SA complex was investigated in the gas and four solvents at DFT level. Intermolecular O–H…N hydrogen bonds between 1,2,4,5-Tetrazine and Sulphurous acids enhance the stability of complex.1,2,4,5-Tetrazine is a highly reactive diene for [4+2] inverse-Diels–Alder cycloaddition processes and an excellent precursor to attain the pyrid...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:
  • Chemical communications

دوره 52 90  شماره 

صفحات  -

تاریخ انتشار 2016