The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

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

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Gas-phase structure of 2,2,2-trichloroethyl chloroformate studied by electron diffraction and quantum-chemical calculations.

The molecular structure and conformational properties of 2,2,2-trichloroethyl chloroformate, ClC(O)OCH2CCl3 were determined experimentally using gas-phase electron diffraction (GED) and theoretically based on quantum-chemical calculations at the MP2 and DFT levels of theory. Further experimental measurements such as UV-visible, IR and Raman spectroscopy were complemented with the corresponding ...

متن کامل

The molecular structure of [Sn(P2C2But2)] using gas-phase electron diffraction and DFT calculations.

The molecular structure of 2,4-di-tert-butyl-eta4-1,3-diphosphacyclobutadiene tin has been determined in the gas phase by electron diffraction using both the DYNAMITE and SARACEN methods. The suitability of many different theoretical methods for the calculation of structures of half-sandwich main-group metal complexes has been investigated, and, by comparison of the results with the experimenta...

متن کامل

More user-friendly phosphines? Molecular structure of methylphosphine and its adduct with borane, studied by gas-phase electron diffraction and quantum chemical calculations.

The molecular structures of methylphosphine (CH3PH2) and methylphosphine-borane (CH3PH2.BH3) have been determined from gas-phase electron diffraction data and rotational constants, employing the SARACEN method. The experimental geometric parameters generally showed a good agreement with those obtained using ab initio calculations and previous microwave spectroscopy studies. In order to assess t...

متن کامل

The molecular structure of N-fluorobis(trifluoromethanesulfonyl)imide, NF(SO(2)CF(3))(2), as studied in the gas phase by electron diffraction restrained by ab initio calculations.

The structure of N-fluorobis(trifluoromethylsulfonyl)imide, prepared by a relatively safe and easy method, has been determined by gas-phase electron diffraction (GED), employing the SARACEN method, with flexible restraints based on the MP2/6-311G* structure, and by X-ray crystallography at 150 K. The strongly electron-withdrawing CF(3) and SO(2)CF(3) groups make the C-S and N-S distances long, ...

متن کامل

Forming NCO– in Dense Molecular Clouds: Possible Gas-Phase Chemical Paths From Quantum Calculations

The existence of NCO(-) anions in the interstellar medium (ISM) has been suggested and searched for over the years but without any formal definitive sighting of that molecule. We discuss in this work the possible formation of either NCO(-) directly or of NCO neutral as a precursor to NCO(-) formation by electron attachment. We follow simple, gas-phase chemical reactions for which the general fe...

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

ژورنال

عنوان ژورنال: Journal of Molecular Structure

سال: 2018

ISSN: 0022-2860

DOI: 10.1016/j.molstruc.2017.11.070