Investigation of origin of stereo-selectivity of BF3·Et2O-promoted allylboration of aldehydes in the presence of (R)-pinanediol by computational method

► BF3·Et2O-promoted allylboration of aldehydes have been investigated. ► Effect of BF3 in the presence of (R)-pinanediol was studied computationally. ► NBO analysis showed that coordination site is crucial in the reaction pathway. ► Lack of the 1,3-syn-pentane interaction in the TS structure is of importance.