The Enhanced Dissociation and Associated Surface Structure of Anesthetic Propofol at the Water Interface: Vibrational Sum Frequency Generation Study

Author(s):  
Biswajit Biswas ◽  
Prashant Chandra Singh

Propofol, the most administered drug for general anesthesia, affects the acid-base equilibrium at the interfacial region of arterial blood. Hence, the structure of propofol at the water interface in the...

1977 ◽  
Vol 31 (3) ◽  
pp. 387-395
Author(s):  
C. Saunier ◽  
P. Horsky ◽  
B. Hannhart ◽  
T. Garcia-Carmona ◽  
D. Hartemann

2018 ◽  
Author(s):  
Daniel R. Moberg ◽  
Shelby C. Straight ◽  
Francesco Paesani

<div> <div> <div> <p>The temperature dependence of the vibrational sum-frequency generation (vSFG) spectra of the the air/water interface is investigated using many-body molecular dynamics (MB-MD) simulations performed with the MB-pol potential energy function. The total vSFG spectra calculated for different polarization combinations are then analyzed in terms of molecular auto-correlation and cross-correlation contributions. To provide molecular-level insights into interfacial hydrogen-bonding topologies, which give rise to specific spectroscopic features, the vSFG spectra are further investigated by separating contributions associated with water molecules donating 0, 1, or 2 hydrogen bonds to neighboring water molecules. This analysis suggests that the low frequency shoulder of the free OH peak which appears at ∼3600 cm−1 is primarily due to intermolecular couplings between both singly and doubly hydrogen-bonded molecules. </p> </div> </div> </div>


1942 ◽  
Vol 144 (2) ◽  
pp. 529-535
Author(s):  
Frank C. d'Elseaux ◽  
Frances C. Blackwood ◽  
Lucille E. Palmer ◽  
Katherine G. Sloman

1931 ◽  
Vol 90 (2) ◽  
pp. 607-617
Author(s):  
Edward Muntwyler ◽  
Natalie Limbach ◽  
Arthur H. Bill ◽  
Victor C. Myers

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