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- W2015454410 abstract "Abstract The minimum‐energy geometrical structure of the regioregular head‐to‐tail poly(3‐hexylthiophene) (rr‐HT‐P3HT) polymer has been addressed by means of density functional theory (DFT) calculations which include long‐range (van der Waals) interactions. The problem of the P3HT structure has been debated in the literature in the last decades mainly for what concerns the arrangement of the alkyl side chains of the polymer and the type and content of the crystalline primitive cell. The main result of our calculations is that the energetically favored structure of the crystalline polymer at T = 0 K corresponds to polythiophene chains with slightly (∼16°) non co‐planar rings and a fishbone arrangement of tilted alkyl side chains with complex internal structure. The alkyl side chains are negligibly interdigitated with those of the adjacent polymer layers; moreover the five terminal carbon atoms of each alkyl side chain are co‐planar in all‐trans staggered conformation. The optimized geometrical structure obtained for the rr‐HT‐P3HT polymer is in agreement with measured X‐ray spectra of high molecular weight P3HT crystalline samples, and confirms that two non‐equivalent polymer chains, mutually shifted along the backbone axis, are contained in an orthorhombic primitive cell." @default.
- W2015454410 created "2016-06-24" @default.
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- W2015454410 date "2011-01-20" @default.
- W2015454410 modified "2023-10-11" @default.
- W2015454410 title "Structure and X-ray spectrum of crystalline poly(3-hexylthiophene) from DFT-van der Waals calculations" @default.
- W2015454410 cites W1892152519 @default.
- W2015454410 cites W1966977865 @default.
- W2015454410 cites W1972333973 @default.
- W2015454410 cites W1980694956 @default.
- W2015454410 cites W1980732448 @default.
- W2015454410 cites W1981192087 @default.
- W2015454410 cites W1981616421 @default.
- W2015454410 cites W1982750759 @default.
- W2015454410 cites W1986188175 @default.
- W2015454410 cites W1990731378 @default.
- W2015454410 cites W1990775084 @default.
- W2015454410 cites W1996264548 @default.
- W2015454410 cites W1996416306 @default.
- W2015454410 cites W1996842290 @default.
- W2015454410 cites W1998941483 @default.
- W2015454410 cites W2000581103 @default.
- W2015454410 cites W2003849252 @default.
- W2015454410 cites W2004199210 @default.
- W2015454410 cites W2006717584 @default.
- W2015454410 cites W2008997084 @default.
- W2015454410 cites W2010255276 @default.
- W2015454410 cites W2012721989 @default.
- W2015454410 cites W2014657621 @default.
- W2015454410 cites W2017183283 @default.
- W2015454410 cites W2019338741 @default.
- W2015454410 cites W2023130547 @default.
- W2015454410 cites W2023271753 @default.
- W2015454410 cites W2024778328 @default.
- W2015454410 cites W2027306636 @default.
- W2015454410 cites W2030976617 @default.
- W2015454410 cites W2031484533 @default.
- W2015454410 cites W2035167695 @default.
- W2015454410 cites W2035640327 @default.
- W2015454410 cites W2035649072 @default.
- W2015454410 cites W2044591029 @default.
- W2015454410 cites W2049159857 @default.
- W2015454410 cites W2049224048 @default.
- W2015454410 cites W2050531374 @default.
- W2015454410 cites W2054414460 @default.
- W2015454410 cites W2054910013 @default.
- W2015454410 cites W2055482943 @default.
- W2015454410 cites W2055927517 @default.
- W2015454410 cites W2061416706 @default.
- W2015454410 cites W2068925596 @default.
- W2015454410 cites W2074289268 @default.
- W2015454410 cites W2079235290 @default.
- W2015454410 cites W2082764288 @default.
- W2015454410 cites W2086005341 @default.
- W2015454410 cites W2086957099 @default.
- W2015454410 cites W2087237926 @default.
- W2015454410 cites W2087513315 @default.
- W2015454410 cites W2087759155 @default.
- W2015454410 cites W2087761498 @default.
- W2015454410 cites W2088849773 @default.
- W2015454410 cites W2089024659 @default.
- W2015454410 cites W2093881566 @default.
- W2015454410 cites W2094405563 @default.
- W2015454410 cites W2095661431 @default.
- W2015454410 cites W2102521642 @default.
- W2015454410 cites W2116552702 @default.
- W2015454410 cites W2116650273 @default.
- W2015454410 cites W2122706200 @default.
- W2015454410 cites W2126481809 @default.
- W2015454410 cites W2129690635 @default.
- W2015454410 cites W2132737058 @default.
- W2015454410 cites W2134932325 @default.
- W2015454410 cites W2142910748 @default.
- W2015454410 cites W2143049925 @default.
- W2015454410 cites W2151273602 @default.
- W2015454410 cites W2158387643 @default.
- W2015454410 cites W2230728100 @default.
- W2015454410 cites W2320461009 @default.
- W2015454410 cites W3103514251 @default.
- W2015454410 doi "https://doi.org/10.1002/pssb.201046429" @default.
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