Hydrogen Bond Networks: Structure and Evolution after Hydrogen Bond Breaking

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

Chemical exchange 2D IR of hydrogen-bond making and breaking.

The involvement of chemical exchange in 2D IR heterodyne echo spectroscopy is characterized through the hydrogen-bond exchange between CH3OH and the CN of CH3CN. The exchange dynamics on the hydrogen-bond potential surfaces associated with different quantum states of the high-frequency CN stretching mode contributes to strong cross peaks between CN groups in two different chemical configuration...

متن کامل

Quantum effects of hydrogen nuclei on a structure and a dynamical rearrangement of hydrogen-bond networks

To understand anomalous energetics and dynamics in water, nuclear quantum effects such as zero-point energy and delocalization of wave packets(WPs) representing water hydrogen atoms should be essential. However, since quantum calculations of many-body dynamics are highly complicated in general, none has yet directly viewed the quantum WP dynamics of hydrogen atoms in liquid water. Our semiquant...

متن کامل

Semiquantal analysis of hydrogen bond.

The semiquantal time-dependent Hartree (SQTDH) theory is applied to the coupled Morse and modified Lippincott-Schroeder (LS) model potentials of hydrogen bond. The structural correlation between the heavy atoms distance and the proton position, the geometric isotope effect, the energy of hydrogen bond formation, and the proton vibrational frequency shift are examined in a broad range of structu...

متن کامل

Myths in Modern Science: The Hydrogen Bond and its Surroundings. Part 1. The Hydrogen-Bond-Myth

Widespread arguments of the hydrogen bond are criticized with respect to theories of protein folding and interactions of proteins with their specific ligands. Contrary to popular belief, by no means does the hydrogen bond play an important role in determining the conformation of proteins and the interactions of proteins with specific substrates. Stereotypical thinking on the hydrogen bond const...

متن کامل

Theoretical study of hydrogen bond effects on Diphenylphosphorylazide

The interaction of DPPA which is an important component in cellular membrane with molecules of water asmedia, cause some changes in geometry of DPPA .In this study we focused our attention on comparing thismolecule with related hydrated complexes employing different basis sets at hartree-fock levels of theory. Thetheoretical NMR shielding tensor of some imported atoms were also reported.

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: The Journal of Physical Chemistry B

سال: 2004

ISSN: 1520-6106,1520-5207

DOI: 10.1021/jp036600c