Competition between hydrogen bonds and van der Waals forces in intermolecular structure formation of protonated branched-chain alcohol clusters

Abstract

Temperature dependence of hydrogen bond network structures of protonated bulky alcohol clusters is explored by IR spectroscopy and DFT simulations.

Temperature evolution in IR action spectroscopy experiments with sodium doped water clusters

“…Size-resolved studies of the structure and dynamics of hydrogen bonded clusters shed light on the molecular level interactions of condensed matter and the gradual evolution of macroscopic properties with cluster size. [1][2][3][4][5][6][7][8][9][10][11][12][13][14] With increasing computational and predictive power the theoretical description becomes more precise even for larger systems bridging the gap between macroscopic and cluster size specific properties. A recent example is the comprehensive analysis of the emergence of the structural motif of ice I in the smallest possible water clusters by molecular beam experiments and molecular simulations.…”

Competition of Intra- and Intermolecular Forces in Anthraquinone and Its Selected Derivatives

“…Our quest to shed more light onto self-assembly of molecules, and reveal how atoms and molecules form larger structures at nanoscale, requires detailed description of intra- and intermolecular forces. Especially interesting cases are those in which these types of forces compete, and the final outcome is a result of a delicate balance [ 9 , 10 , 11 , 12 , 13 ]. Herein, we present a study of anthraquinone derivatives in which diverse types of intermolecular forces are affected by intramolecular hydrogen bonding and substituent effects.…”

Infrared spectroscopy and theoretical structure analyses of protonated fluoroalcohol clusters: the impact of fluorination on the hydrogen bond networks

“…It has been demonstrated by the combination of infrared (IR) spectroscopy and theoretical computations that H-bonded structures of H + (ROH) n remarkably depend on the cluster size and temperature. [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] In H + (ROH) n , the H-bond network topology of the most stable structure typically changes at each size in the range of n = 4-7. 3,4,[7][8][9][10][11][12][13][14][15]21,22 At n r 4, the most stable structure is the linear chain type, but the cyclic structure becomes the most stable one at n = 4-5.…”

“…[3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] In H + (ROH) n , the H-bond network topology of the most stable structure typically changes at each size in the range of n = 4-7. 3,4,[7][8][9][10][11][12][13][14][15]21,22 At n r 4, the most stable structure is the linear chain type, but the cyclic structure becomes the most stable one at n = 4-5. The most stable structure has a side chain in its cyclic moiety at n = 6, and this side chain forms another ring to complete the ''bicyclic'' structure at n = 7.…”

“…At a temperature of B200 K, linear structures become dominant in all the sizes of n r 8. 3,9,[11][12][13][14][15]22 The minimum cluster size for the appearance of the most stable cyclic/bicyclic structures somewhat depends on the size of the alkyl group of alcohols. 11,13,14 However, the trend of the network structure development with increasing cluster size and the preference for the linear structure at high temperature are commonly observed in all the previously studied H + (ROH) n clusters (R = methyl, ethyl, 1-propyl, 2-propyl, 1-butyl, 1-pentyl, and t-butyl).…”