Hydrogen-bond strengths by magnetically induced currents.
نویسندگان
چکیده
We present here a "non-invasive" computational method to estimate the strength of individual hydrogen bonds using magnetically induced currents. The method is calibrated using H-bonding dimers, and applied on Watson-Crick DNA base pairs and proton wires in carbonic anhydrase.
منابع مشابه
Predicting the degree of aromaticity of novel carbaporphyrinoids.
Magnetically induced current densities have been calculated for dioxaporphyrin, dithiaporphyrin, true carbaporphyrins, and N-confused porphyrins using the gauge-including magnetically induced current (GIMIC) method. The current-strength susceptibilities (current strengths) have been obtained by numerically integrating the current flow passing selected chemical bonds. The current strength calcul...
متن کاملReversal of compromised bonding to oxidized etched dentin.
The mechanism responsible for hydrogen-peroxide- or sodium-hypochlorite-induced reductions in dentin bond strength is unknown. This in vitro study tested the hypothesis that these oxidizing agents were responsible by attempting to reverse the effect with sodium ascorbate, a reducing agent. Human dentin was treated with these oxidants before or after being acid-etched and with or without post-tr...
متن کاملAromatic pathways in mono- and bisphosphorous singly Möbius twisted [28] and [30]hexaphyrins.
Magnetically induced current densities and strengths of currents passing through selected bonds have been calculated for monophosphorous [28]hexaphyrin ((PO)[28]hp) and for bisphosphorous [30]hexaphyrin ((PO)(2)[30]hp) at the density functional theory level using our gauge-including magnetically induced current (GIMIC) approach. The current-density calculations yield quantitative information ab...
متن کاملHow does relativity affect magnetically induced currents?
Magnetically induced probability currents in molecules are studied in relativistic theory. Spin-orbit coupling (SOC) enhances the curvature and gives rise to a previously unobserved current cusp in AuH or small bulge-like distortions in HgH2 at the proton positions. The origin of this curvature is magnetically induced spin-density arising from SOC in the relativistic description.
متن کاملTopology of the magnetically induced current density and proton magnetic shielding in hydrogen bonded systems.
It is pointed out that a common feature of the current density induced in hydrogen bonded systems X-HY-Z by a magnetic field perpendicular to the H-bond is a continuous stagnation line made of (2,0) saddle points. The saddle line cuts the H-bond almost perpendicularly near the bond critical point (BCP). This implies the confinement of the current density within three basins of current delimited...
متن کاملذخیره 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 ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 13 2 شماره
صفحات -
تاریخ انتشار 2011