Ground State Proton Transfer in Phenol–(NH3)n (n ≤ 11) Clusters Studied by Mid-IR Spectroscopy in 3–10 μm Range

2013 ◽  
Vol 117 (7) ◽  
pp. 1522-1530 ◽  
Author(s):  
Mitsuhiko Miyazaki ◽  
Ayako Kawanishi ◽  
Iben Nielsen ◽  
Ivan Alata ◽  
Shun-ichi Ishiuchi ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Proton Transfer ◽  
Ground State

Ground-state proton-transfer dynamics governed by configurational optimization

2011 ◽  
Vol 13 (9) ◽  
pp. 3730-3736 ◽  
Author(s):  
Sun-Young Park ◽  
Young-Shin Lee ◽  
Du-Jeon Jang
Keyword(s):  
Proton Transfer ◽  
Ground State

In-depth NMR and IR study of the proton transfer equilibrium between [{(MeC(CH2PPh2)3}Ru(CO)H2] and hexafluoroisopropanol

2001 ◽  
Vol 79 (5-6) ◽  
pp. 479-489 ◽  
Author(s):  
Vladimir I Bakhmutov ◽  
Ekaterina V Bakhmutova ◽  
Natalia V Belkova ◽  
Claudio Bianchini ◽  
Lina M Epstein ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
Proton Transfer ◽  
Proton Transfer Reaction ◽  
Proton Donor ◽  
Strong Hydrogen Bond ◽  
Nmr Study ◽  
Ir Study

The (carbonyl)dihydride complex [(triphos)Ru(CO)H2] (2) has been synthesized by reaction of the ruthenate [(triphos)RuH3]K (triphos = MeC(CH2PPh2)3) with ethanol saturated with CO. A single crystal X-ray analysis and IR and NMR experiments have shown that 2 adopts in both the solid state and solution an octahedral coordination geometry with a facial triphos ligand, two cis terminal hydrides, and a terminal carbonyl. The reaction of hexafluoro-2-propanol (HFIP) with 2 has been studied in CH2Cl2 solution by IR and NMR spectroscopy. The proton donor interacts with a terminal hydride of 2 forming a rather strong hydrogen bond. The resulting H-bonded adduct [{(triphos)Ru(CO)(H)H}···{HOCH(CF3)2}] (2a) has fully been characterized by in situ NMR and IR techniques. Compound 2a is in equilibrium with the nonclassical η2-H2 complex [(triphos)Ru(CO)H(H2)]+ (2b), which can independently be prepared by protonation of 2 with a strong protic acid at low temperature. Unequivocal characterization of the dihydrogen complex (2b) has been achieved by a multifaceted spectroscopic investigation (Tobs1min = 0.005 s (200 MHz), JH,D [Formula: see text] 30 Hz, DQCC = 78.3 kHz). A combined IR and NMR study of the proton transfer reaction involving 2 and HFIP in CH2Cl2 to give, first, the H-bonded adduct (2a) and, then, the dihydrogen complex (2b) has demonstrated that all these species are in equilibrium in the temperature range from 190 to 260 K. The thermodynamic parameters for the formation of 2a have independently been determined by NMR and IR methods, while those for the formation of 2b have been obtained by IR spectroscopy. An energetic profile for the reaction sequence 2 [Formula: see text] 2a [Formula: see text] 2b is proposed and discussed.Key words: hydrides, hydrogen bonding, ruthenium, IR spectroscopy, NMR spectroscopy.

scholarly journals Double-Proton-Transfer Processes in Dithiooxamide:  UV-Induced Dithione → Dithiol Reaction and Ground-State Dithiol → Dithione Tunneling

2004 ◽  
Vol 108 (26) ◽  
pp. 5551-5558 ◽  
Author(s):  
Leszek Lapinski ◽  
Hanna Rostkowska ◽  
Artem Khvorostov ◽  
Müjgan Yaman ◽  
Rui Fausto ◽  
...  
Keyword(s):  
Proton Transfer ◽  
Ground State ◽  
Transfer Processes ◽  
Double Proton Transfer

An amino–imino resonance study of 2-amino-4-methylpyridinium nitrate and 2-amino-5-methylpyridinium nitrate

2012 ◽  
Vol 69 (1) ◽  
pp. 61-65 ◽  
Author(s):  
Xing-Chen Yan ◽  
Yu-Hua Fan ◽  
Cai-Feng Bi ◽  
Xia Zhang ◽  
Zhong-Yu Zhang
Keyword(s):  
Density Functional Theory ◽  
Ir Spectroscopy ◽  
Ground State ◽  
Density Functional ◽  
Acta Cryst ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Crystallography ◽  
Ground State Structures

The contributions of the amino and imino resonance forms to the ground-state structures of 2-amino-4-methylpyridinium nitrate, C6H9N2+·NO3−, and the previously reported 2-amino-5-methylpyridinium nitrate [Yan, Fan, Bi, Zuo & Zhang (2012).Acta Cryst.E68, o2084], were studied using a combination of IR spectroscopy, X-ray crystallography and density functional theory (DFT). The results show that the structures of 2-amino-4-methylpyridine and 2-amino-5-methylpyridine obtained upon protonation are best described as existing largely in the imino resonance forms.

Electronic Structure and Proton Transfer in Ground-State Hexafluoroacetylacetone

2010 ◽  
Vol 114 (24) ◽  
pp. 6630-6640 ◽  
Author(s):  
Chandrima Chatterjee ◽  
Christopher D. Incarvito ◽  
Lori A. Burns ◽  
Patrick H. Vaccaro
Keyword(s):  
Electronic Structure ◽  
Proton Transfer ◽  
Ground State
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