Cation–cation and anion–anion complexes stabilized by halogen bonds

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

Cation-cation and anion-anion complexes stabilized by halogen bonds.

Stable minima showing halogen bonds between charged molecules with the same sign have been explored by means of theoretical calculations. The dissociation transition states and their corresponding barriers have also been characterized. In all cases, the results indicate that the complexes are thermodynamically unstable but kinetically stable with respect to the isolated monomers in gas phase. A...

متن کامل

The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study

     The effects of substituents on the symmetry and the nature of halogen bonds in [N∙∙∙X∙∙∙N]+-type systems are presented for the YC5H4N∙∙∙X∙∙∙NC5H5 (Y = NO2, CN, H, CH3, OCH3, OH, NH2, X = Cl, Br, I) complexes. Some structural parameters, energy data and electronic properties were explored with...

متن کامل

Competition of hydrogen bonds and halogen bonds in complexes of hypohalous acids with nitrogenated bases.

A theoretical study of the complexes formed by hypohalous acids (HOX, X = F, Cl, Br, I, and At) with three nitrogenated bases (NH 3, N 2, and NCH) has been carried out by means of ab initio methods, up to MP2/aug-cc-pVTZ computational method. In general, two minima complexes are found, one with an OH...N hydrogen bond and the other one with a X...N halogen bond. While the first one is more stab...

متن کامل

A New Type of Halogen–Halogen Bonds

The interactions between the two CX3 groups in perhalogenated ethanes, X3C–CX3 are studied, with X3C–CX3 = H3C–CH3, F3C–CF3, F3C–CCl3, and Cl3C–CCl3. Utilising the recently developed method for revealing non-covalent interactions in molecular systems by Johnson et al. [1], a previously overlooked non-covalent interaction between halogens attached to opposite carbon atoms is unearthed. Further i...

متن کامل

Asymmetric bifurcated halogen bonds.

Halogen bonding (XB) is being extensively explored for its potential use in advanced materials and drug design. Despite significant progress in describing this interaction by theoretical and experimental methods, the chemical nature remains somewhat elusive, and it seems to vary with the selected system. In this work we present a detailed DFT analysis of three-center asymmetric halogen bond (XB...

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: Physical Chemistry Chemical Physics

سال: 2016

ISSN: 1463-9076,1463-9084

DOI: 10.1039/c6cp03662g