Charge density analysis of two proton transfer complexes: Understanding hydrogen bonding and determination of in-erystal dipole moments

Journal of Chemical Sciences

Volumn 120, Issue 6, 2008, Pages 613-620

  Thomas, Reji ^a   Pal, Shrinwantu ^a   Datta, Ayan ^a   Marchewka, Mariusz K ^b   Ratajczak, Henryk ^c   Pati, Swapan K ^a   Kulkarni, G U ^a  

^a JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

^b INSTITUTE OF LOW TEMPERATURE AND STRUCTURE RESEARCH   (Poland)

^c UNIVERSITY OF WROC AW   (Poland)

Author keywords

Ab initio calculations; Dipole moment; Experimental charge density; Hydrogen bonding; X ray diffraction

Indexed keywords

AB-INITIO CALCULATIONS; ASYMMETRIC UNITS; EXPERIMENTAL CHARGE DENSITY; EXPERIMENTAL DETERMINATIONS; HIGH RESOLUTIONS; HYDROGEN BONDING; HYDROGEN BONDINGS; NONLINEAR OPTICAL PROPERTIES; SPACE GROUPS; THEORETICAL CALCULATIONS; X-RAY DIFFRACTIONS;

CHARGE TRANSFER; CRYSTALLOGRAPHY; DENSITY FUNCTIONAL THEORY; DIFFRACTION; DIPOLE MOMENT; ELECTRIC DIPOLE MOMENTS; EXPERIMENTS; HYDROGEN; ION EXCHANGE; PROTON TRANSFER; PROTONS; SINGLE CRYSTALS; X RAY ANALYSIS; X RAY DIFFRACTION; X RAY DIFFRACTION ANALYSIS;

HYDROGEN BONDS;

EID: 57049156091     PISSN: 02534134     EISSN: 09737103     Source Type: Journal    
DOI: 10.1007/s12039-008-0093-1     Document Type: Article

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60. When we consider fragments with localized charges with total asymmetric unit being neutral, the dipole moments are relatively high, as expected. In MELT, the L-tartrate and melaminium ions have dipole moments of 23-59D and 19-42 D respectively, while in LASP, the picrate and L-asparaginium ions carry dipole moments of 11-47D and 20.26 D respectively. However, these quantities can not be used in our discussion on neutral asvmmetric units